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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/3-UTR_chunk-cfbd8ce7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3-UTR_chunk-cfbd8ce7/inputs/seq.fa: 1 curr_seq: _uuaauagcuucuuaggagaaug_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: uuaauagcuucuuaggagaaug 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((...))))...._ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 7, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 9.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.283826 (E_RNA) where: Base-Base interactions energy: 3.591 where: short stacking energy: 3.591 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 88.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -180.367453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.367453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.394909 (E_RNA) where: Base-Base interactions energy: -109.130 where: short stacking energy: -55.943 Base-Backbone interact. energy: -0.061 local terms energy: -71.204128 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -136.066875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.066875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.316993 (E_RNA) where: Base-Base interactions energy: -77.855 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.037 local terms energy: -59.424674 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -153.787063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.787063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.842341 (E_RNA) where: Base-Base interactions energy: -87.495 where: short stacking energy: -44.558 Base-Backbone interact. energy: -0.052 local terms energy: -66.295632 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.957724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.957724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.132327 (E_RNA) where: Base-Base interactions energy: -97.956 where: short stacking energy: -50.762 Base-Backbone interact. energy: -1.128 local terms energy: -67.048461 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -145.505240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.505240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.612863 (E_RNA) where: Base-Base interactions energy: -91.125 where: short stacking energy: -38.435 Base-Backbone interact. energy: -0.251 local terms energy: -57.236070 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -111.824056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.824056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.329368 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -18.054 Base-Backbone interact. energy: -0.195 local terms energy: -47.309035 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -137.557581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.557581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.581960 (E_RNA) where: Base-Base interactions energy: -82.890 where: short stacking energy: -35.853 Base-Backbone interact. energy: 0.362 local terms energy: -55.053519 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -143.246435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.246435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.285635 (E_RNA) where: Base-Base interactions energy: -84.129 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.315 local terms energy: -58.841839 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -108.158597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.158597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.311097 (E_RNA) where: Base-Base interactions energy: -71.005 where: short stacking energy: -25.837 Base-Backbone interact. energy: -0.390 local terms energy: -43.915988 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -9.235 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -96.502570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.502570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.032503 (E_RNA) where: Base-Base interactions energy: -57.379 where: short stacking energy: -24.316 Base-Backbone interact. energy: -0.090 local terms energy: -44.563710 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -0.283 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -191.012556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.012556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.017352 (E_RNA) where: Base-Base interactions energy: -121.348 where: short stacking energy: -61.812 Base-Backbone interact. energy: 0.509 local terms energy: -70.178459 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -219.988125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.088251 (E_RNA) where: Base-Base interactions energy: -141.488 where: short stacking energy: -61.739 Base-Backbone interact. energy: -0.000 local terms energy: -78.599904 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -148.600427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.600427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.944721 (E_RNA) where: Base-Base interactions energy: -98.619 where: short stacking energy: -32.828 Base-Backbone interact. energy: -0.204 local terms energy: -51.121692 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -159.189191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.189191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.262735 (E_RNA) where: Base-Base interactions energy: -97.088 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.093 local terms energy: -62.081978 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -169.743207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.743207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.809061 (E_RNA) where: Base-Base interactions energy: -102.102 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.439 local terms energy: -67.268034 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -152.819630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.819630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.950415 (E_RNA) where: Base-Base interactions energy: -97.915 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.335 local terms energy: -54.700253 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -113.971671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.971671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.360472 (E_RNA) where: Base-Base interactions energy: -58.318 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.328 local terms energy: -59.714552 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -160.562658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.836464 (E_RNA) where: Base-Base interactions energy: -96.296 where: short stacking energy: -42.734 Base-Backbone interact. energy: -0.108 local terms energy: -64.432698 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -142.687658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.687658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.775216 (E_RNA) where: Base-Base interactions energy: -94.890 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.019 local terms energy: -47.866673 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -84.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.173634 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -23.141 Base-Backbone interact. energy: -0.061 local terms energy: -48.415843 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -235.140927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.260973 (E_RNA) where: Base-Base interactions energy: -161.388 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.017 local terms energy: -73.855710 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -198.673947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.673947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.711327 (E_RNA) where: Base-Base interactions energy: -125.976 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.794 local terms energy: -71.941464 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -207.644965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.644965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.844770 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -53.096 Base-Backbone interact. energy: -0.314 local terms energy: -74.080939 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -130.792929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.792929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.214539 (E_RNA) where: Base-Base interactions energy: -72.201 where: short stacking energy: -34.208 Base-Backbone interact. energy: -1.006 local terms energy: -61.008174 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -155.472414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.472414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.498137 (E_RNA) where: Base-Base interactions energy: -97.168 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.003 local terms energy: -58.327344 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -153.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.891679 (E_RNA) where: Base-Base interactions energy: -92.474 where: short stacking energy: -35.988 Base-Backbone interact. energy: -0.485 local terms energy: -60.932750 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -160.572105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.572105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.699809 (E_RNA) where: Base-Base interactions energy: -101.522 where: short stacking energy: -47.365 Base-Backbone interact. energy: 0.495 local terms energy: -59.673063 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -122.419743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.419743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.928309 (E_RNA) where: Base-Base interactions energy: -81.207 where: short stacking energy: -29.541 Base-Backbone interact. energy: -0.429 local terms energy: -45.291658 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 4.509 (S_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: 4 Temperature: 1.300000 Total energy: -168.695366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.695366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.958771 (E_RNA) where: Base-Base interactions energy: -108.535 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.308 local terms energy: -60.115301 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -95.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.842709 (E_RNA) where: Base-Base interactions energy: -52.361 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.501 local terms energy: -52.980350 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -221.048371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.048371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.061209 (E_RNA) where: Base-Base interactions energy: -150.146 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.522 local terms energy: -70.393091 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -223.116665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.116665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.154454 (E_RNA) where: Base-Base interactions energy: -147.932 where: short stacking energy: -53.137 Base-Backbone interact. energy: 0.147 local terms energy: -75.369989 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -205.460343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.460343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.551660 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.052 local terms energy: -78.034521 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -151.278456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.278456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.331442 (E_RNA) where: Base-Base interactions energy: -88.192 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.356 local terms energy: -62.783140 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -141.758685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.758685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.640631 (E_RNA) where: Base-Base interactions energy: -83.576 where: short stacking energy: -44.892 Base-Backbone interact. energy: 0.779 local terms energy: -63.842858 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 4.882 (S_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: 5 Temperature: 1.150000 Total energy: -178.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.312961 (E_RNA) where: Base-Base interactions energy: -114.186 where: short stacking energy: -57.688 Base-Backbone interact. energy: 0.716 local terms energy: -64.842384 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -10.268 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -140.397702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.399162 (E_RNA) where: Base-Base interactions energy: -82.601 where: short stacking energy: -35.362 Base-Backbone interact. energy: -0.080 local terms energy: -57.717524 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -9.219 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -146.149010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.149010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.393029 (E_RNA) where: Base-Base interactions energy: -83.955 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.090 local terms energy: -62.348261 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -127.400722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.400722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.608984 (E_RNA) where: Base-Base interactions energy: -68.329 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.164 local terms energy: -59.116098 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -94.990724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.990724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.594668 (E_RNA) where: Base-Base interactions energy: -60.811 where: short stacking energy: -21.221 Base-Backbone interact. energy: -0.813 local terms energy: -38.970664 where: bonds (distance) C4'-P energy: -7.556 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -222.308871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.308871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.308871 (E_RNA) where: Base-Base interactions energy: -149.498 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.078 local terms energy: -72.732574 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 0.950000 Total energy: -210.384054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.384054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.492912 (E_RNA) where: Base-Base interactions energy: -147.208 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.201 local terms energy: -63.083247 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -211.263143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.301545 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -60.086 Base-Backbone interact. energy: 1.256 local terms energy: -78.348686 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -152.654667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.654667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.949679 (E_RNA) where: Base-Base interactions energy: -96.028 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.354 local terms energy: -56.568086 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -201.215617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.215617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.284400 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.179 local terms energy: -65.555107 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -125.399663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.837576 (E_RNA) where: Base-Base interactions energy: -74.452 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.198 local terms energy: -55.187611 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -146.667938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.667938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.856073 (E_RNA) where: Base-Base interactions energy: -85.985 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.838 local terms energy: -60.032378 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -141.968010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.968010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.590611 (E_RNA) where: Base-Base interactions energy: -87.341 where: short stacking energy: -31.455 Base-Backbone interact. energy: 1.457 local terms energy: -56.705934 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -130.603831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.603831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.735256 (E_RNA) where: Base-Base interactions energy: -87.531 where: short stacking energy: -32.137 Base-Backbone interact. energy: -1.136 local terms energy: -42.068548 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -117.307394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.307394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.509792 (E_RNA) where: Base-Base interactions energy: -65.384 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.255 local terms energy: -53.870773 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -221.928161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.928161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206479 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -55.931 Base-Backbone interact. energy: 0.813 local terms energy: -72.555446 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -208.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.006896 (E_RNA) where: Base-Base interactions energy: -126.360 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.199 local terms energy: -82.448303 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -201.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006386 (E_RNA) where: Base-Base interactions energy: -139.239 where: short stacking energy: -49.643 Base-Backbone interact. energy: -0.131 local terms energy: -62.636471 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -217.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.634772 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -59.309 Base-Backbone interact. energy: -0.104 local terms energy: -71.794354 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -151.520411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.520411 (E_RNA) where: Base-Base interactions energy: -95.256 where: short stacking energy: -38.291 Base-Backbone interact. energy: -0.051 local terms energy: -56.213407 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -172.972460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.972460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.006977 (E_RNA) where: Base-Base interactions energy: -110.713 where: short stacking energy: -49.007 Base-Backbone interact. energy: -0.016 local terms energy: -62.278587 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -131.494193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.494193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.738583 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.139 local terms energy: -59.342113 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -144.633700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.633700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.524349 (E_RNA) where: Base-Base interactions energy: -88.111 where: short stacking energy: -31.234 Base-Backbone interact. energy: -0.219 local terms energy: -57.194813 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -149.149780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.149780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.265752 (E_RNA) where: Base-Base interactions energy: -87.970 where: short stacking energy: -39.359 Base-Backbone interact. energy: 2.196 local terms energy: -63.491362 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -128.651147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.651147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.809100 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -29.704 Base-Backbone interact. energy: -0.150 local terms energy: -55.705776 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -221.786412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.786412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.807995 (E_RNA) where: Base-Base interactions energy: -149.252 where: short stacking energy: -54.553 Base-Backbone interact. energy: -0.769 local terms energy: -71.786789 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -204.792832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.792832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.882331 (E_RNA) where: Base-Base interactions energy: -133.034 where: short stacking energy: -61.119 Base-Backbone interact. energy: -0.002 local terms energy: -71.846650 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -213.407382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.407382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.421717 (E_RNA) where: Base-Base interactions energy: -142.533 where: short stacking energy: -66.238 Base-Backbone interact. energy: 0.204 local terms energy: -71.093191 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -203.637523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.637523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.717512 (E_RNA) where: Base-Base interactions energy: -145.267 where: short stacking energy: -57.336 Base-Backbone interact. energy: 0.355 local terms energy: -58.806040 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -188.074371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.074371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.202146 (E_RNA) where: Base-Base interactions energy: -123.836 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.005 local terms energy: -64.360800 where: bonds (distance) C4'-P energy: -8.773 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -173.987325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.987325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.182186 (E_RNA) where: Base-Base interactions energy: -103.252 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.057 local terms energy: -70.873797 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -147.387877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.387877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.731191 (E_RNA) where: Base-Base interactions energy: -86.367 where: short stacking energy: -37.866 Base-Backbone interact. energy: -1.204 local terms energy: -60.160640 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -137.975954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.975954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.037461 (E_RNA) where: Base-Base interactions energy: -90.952 where: short stacking energy: -42.431 Base-Backbone interact. energy: 0.751 local terms energy: -47.836294 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -133.655694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.655694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.681417 (E_RNA) where: Base-Base interactions energy: -82.544 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.137 local terms energy: -51.000472 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -123.061732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.061732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.206771 (E_RNA) where: Base-Base interactions energy: -71.633 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.178 local terms energy: -51.395574 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -233.557927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.557927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.653779 (E_RNA) where: Base-Base interactions energy: -161.801 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.106 local terms energy: -71.746600 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -226.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.749065 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.150 local terms energy: -70.149259 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -225.272644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.272644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.498711 (E_RNA) where: Base-Base interactions energy: -147.085 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.293 local terms energy: -78.120993 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -207.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.566440 (E_RNA) where: Base-Base interactions energy: -136.292 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.035 local terms energy: -71.239344 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -207.914846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.914846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.973606 (E_RNA) where: Base-Base interactions energy: -145.596 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.223 local terms energy: -62.155353 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -143.224712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.224712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.234501 (E_RNA) where: Base-Base interactions energy: -78.997 where: short stacking energy: -34.925 Base-Backbone interact. energy: -0.273 local terms energy: -63.964590 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -175.120844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.120844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.136639 (E_RNA) where: Base-Base interactions energy: -108.717 where: short stacking energy: -53.144 Base-Backbone interact. energy: -0.034 local terms energy: -66.385960 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -141.830245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.830245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.877962 (E_RNA) where: Base-Base interactions energy: -85.866 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.198 local terms energy: -55.814076 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -134.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.159341 (E_RNA) where: Base-Base interactions energy: -80.984 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.265 local terms energy: -53.910285 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -147.463636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.463636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.463636 (E_RNA) where: Base-Base interactions energy: -83.046 where: short stacking energy: -37.619 Base-Backbone interact. energy: 0.066 local terms energy: -64.483384 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: -0.000 (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: 10 Temperature: 0.900000 Total energy: -232.858723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.858723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992732 (E_RNA) where: Base-Base interactions energy: -160.905 where: short stacking energy: -62.748 Base-Backbone interact. energy: 0.130 local terms energy: -72.217756 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -226.647971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.647971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.743840 (E_RNA) where: Base-Base interactions energy: -147.097 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.606 local terms energy: -79.040522 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -213.654073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.654073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.654073 (E_RNA) where: Base-Base interactions energy: -142.491 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.106 local terms energy: -71.056904 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -211.715011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.715011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.861949 (E_RNA) where: Base-Base interactions energy: -141.631 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.002 local terms energy: -70.228086 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -199.472794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.472794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.630741 (E_RNA) where: Base-Base interactions energy: -126.898 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.861 local terms energy: -71.871823 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -150.474928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.474928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.500282 (E_RNA) where: Base-Base interactions energy: -81.614 where: short stacking energy: -33.387 Base-Backbone interact. energy: -0.491 local terms energy: -68.395311 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -162.779019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.779019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.876238 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -50.080 Base-Backbone interact. energy: -0.147 local terms energy: -67.397341 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -153.007309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.007309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.070172 (E_RNA) where: Base-Base interactions energy: -91.475 where: short stacking energy: -42.261 Base-Backbone interact. energy: 0.170 local terms energy: -61.765406 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -143.829014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.829014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.861115 (E_RNA) where: Base-Base interactions energy: -88.000 where: short stacking energy: -41.399 Base-Backbone interact. energy: 3.010 local terms energy: -58.870819 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -147.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.534079 (E_RNA) where: Base-Base interactions energy: -89.070 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.157 local terms energy: -58.307218 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -229.637004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.637004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647278 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.624 local terms energy: -73.717305 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -208.109393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.109393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.193883 (E_RNA) where: Base-Base interactions energy: -133.266 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.181 local terms energy: -74.747563 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -225.517104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.623404 (E_RNA) where: Base-Base interactions energy: -162.292 where: short stacking energy: -57.287 Base-Backbone interact. energy: 1.542 local terms energy: -64.873591 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -218.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.439674 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.043 local terms energy: -76.726298 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -196.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.328560 (E_RNA) where: Base-Base interactions energy: -125.917 where: short stacking energy: -55.630 Base-Backbone interact. energy: -0.966 local terms energy: -69.446073 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -201.712551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.712551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.712551 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -53.595 Base-Backbone interact. energy: 0.190 local terms energy: -75.862003 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -145.340387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.340387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.021744 (E_RNA) where: Base-Base interactions energy: -82.722 where: short stacking energy: -35.255 Base-Backbone interact. energy: -0.131 local terms energy: -63.169221 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -138.913682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.913682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.933158 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -34.453 Base-Backbone interact. energy: 0.399 local terms energy: -58.900892 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -143.842789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.842789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.448905 (E_RNA) where: Base-Base interactions energy: -87.062 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.454 local terms energy: -56.933329 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -142.752278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.752278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.055269 (E_RNA) where: Base-Base interactions energy: -91.829 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.005 local terms energy: -51.221454 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -7.911 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -225.205501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.205501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.254071 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.014 local terms energy: -75.262302 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -215.434431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434431 (E_RNA) where: Base-Base interactions energy: -151.055 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.373 local terms energy: -64.006167 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.000000 Total energy: -212.361062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.361062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.390549 (E_RNA) where: Base-Base interactions energy: -130.283 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.000 local terms energy: -82.107928 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -207.383522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.406230 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.258 local terms energy: -68.547914 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -212.263699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.263699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.395862 (E_RNA) where: Base-Base interactions energy: -133.949 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.324 local terms energy: -78.122345 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -212.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.036079 (E_RNA) where: Base-Base interactions energy: -145.486 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.784 local terms energy: -66.766777 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -151.148871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.148871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.651861 (E_RNA) where: Base-Base interactions energy: -96.333 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.353 local terms energy: -54.965797 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -139.106585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.106585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.241715 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.245 local terms energy: -55.055677 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -139.024545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.024545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.263552 (E_RNA) where: Base-Base interactions energy: -80.957 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.286 local terms energy: -58.019735 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -131.350926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.350926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.350926 (E_RNA) where: Base-Base interactions energy: -79.515 where: short stacking energy: -34.510 Base-Backbone interact. energy: -0.298 local terms energy: -51.537982 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: -0.000 (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: 13 Temperature: 0.900000 Total energy: -219.293787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.293787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.293787 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.307 local terms energy: -74.521027 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: -0.000 (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: 13 Temperature: 0.950000 Total energy: -217.594300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.594300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.609162 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.015 local terms energy: -78.437311 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -216.915849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.915849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.981387 (E_RNA) where: Base-Base interactions energy: -157.716 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.378 local terms energy: -58.886862 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -1.218 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -227.159898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.159898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.514465 (E_RNA) where: Base-Base interactions energy: -153.619 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.997 local terms energy: -72.899106 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -222.759381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.759381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.804482 (E_RNA) where: Base-Base interactions energy: -148.707 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.091 local terms energy: -74.006974 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -206.703940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.703940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.719807 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.529 local terms energy: -62.130418 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -8.423 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -152.595798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.595798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.586700 (E_RNA) where: Base-Base interactions energy: -89.683 where: short stacking energy: -49.135 Base-Backbone interact. energy: -0.111 local terms energy: -64.792221 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 1.991 (S_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: 13 Temperature: 1.250000 Total energy: -146.301902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.301902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548674 (E_RNA) where: Base-Base interactions energy: -89.377 where: short stacking energy: -51.506 Base-Backbone interact. energy: -0.046 local terms energy: -57.124987 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -143.090476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.090476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.121095 (E_RNA) where: Base-Base interactions energy: -89.575 where: short stacking energy: -39.075 Base-Backbone interact. energy: 0.194 local terms energy: -53.739632 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -133.616780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.616780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.616780 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -34.790 Base-Backbone interact. energy: 0.952 local terms energy: -62.043452 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: -0.000 (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: 14 Temperature: 0.900000 Total energy: -212.151031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.350064 (E_RNA) where: Base-Base interactions energy: -140.965 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.140 local terms energy: -71.245247 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -210.999362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.999362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.016617 (E_RNA) where: Base-Base interactions energy: -141.969 where: short stacking energy: -68.099 Base-Backbone interact. energy: 0.156 local terms energy: -69.203414 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -223.520764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.520764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.642851 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -61.100 Base-Backbone interact. energy: -0.012 local terms energy: -70.908335 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -202.894212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.933982 (E_RNA) where: Base-Base interactions energy: -131.129 where: short stacking energy: -58.369 Base-Backbone interact. energy: 0.561 local terms energy: -72.366453 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -207.566492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.566492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.948996 (E_RNA) where: Base-Base interactions energy: -135.227 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.005 local terms energy: -72.716976 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -197.306789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.306789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.360264 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -50.458 Base-Backbone interact. energy: 0.424 local terms energy: -69.431242 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -153.000903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.000903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.007073 (E_RNA) where: Base-Base interactions energy: -85.264 where: short stacking energy: -26.782 Base-Backbone interact. energy: 0.122 local terms energy: -67.864554 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -144.431472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.431472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.496421 (E_RNA) where: Base-Base interactions energy: -93.610 where: short stacking energy: -45.239 Base-Backbone interact. energy: -0.529 local terms energy: -50.358075 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -123.714232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.866104 (E_RNA) where: Base-Base interactions energy: -79.156 where: short stacking energy: -29.706 Base-Backbone interact. energy: -0.495 local terms energy: -52.215147 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -127.544183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.544183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.275328 (E_RNA) where: Base-Base interactions energy: -82.058 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.552 local terms energy: -45.664855 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: 0.462 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -214.700371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.700371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803528 (E_RNA) where: Base-Base interactions energy: -139.289 where: short stacking energy: -49.738 Base-Backbone interact. energy: -0.170 local terms energy: -75.345024 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -223.760431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.760431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.861425 (E_RNA) where: Base-Base interactions energy: -156.116 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.664 local terms energy: -67.081077 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -213.290482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.290482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.361169 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.717 local terms energy: -79.887705 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -219.863940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.863940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.898979 (E_RNA) where: Base-Base interactions energy: -146.192 where: short stacking energy: -65.408 Base-Backbone interact. energy: 1.545 local terms energy: -75.251980 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -192.570056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920852 (E_RNA) where: Base-Base interactions energy: -132.639 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.075 local terms energy: -61.206455 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -192.944375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.944375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.014567 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -56.469 Base-Backbone interact. energy: -0.097 local terms energy: -61.581113 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -151.585760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.585760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.731456 (E_RNA) where: Base-Base interactions energy: -94.494 where: short stacking energy: -42.932 Base-Backbone interact. energy: -0.066 local terms energy: -57.171587 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -131.769028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.769028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.150834 (E_RNA) where: Base-Base interactions energy: -81.679 where: short stacking energy: -33.304 Base-Backbone interact. energy: -0.412 local terms energy: -51.059443 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 1.382 (S_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: 15 Temperature: 1.300000 Total energy: -115.845414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.161442 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -29.538 Base-Backbone interact. energy: -0.081 local terms energy: -54.701289 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -139.990523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.990523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.076155 (E_RNA) where: Base-Base interactions energy: -83.044 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.198 local terms energy: -56.833458 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -235.525321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.542859 (E_RNA) where: Base-Base interactions energy: -158.509 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.538 local terms energy: -76.495638 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -225.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.992509 (E_RNA) where: Base-Base interactions energy: -150.545 where: short stacking energy: -61.350 Base-Backbone interact. energy: -0.426 local terms energy: -75.021687 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -219.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.457831 (E_RNA) where: Base-Base interactions energy: -148.220 where: short stacking energy: -61.661 Base-Backbone interact. energy: 0.714 local terms energy: -71.952239 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -219.457836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.457836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.508114 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -60.482 Base-Backbone interact. energy: -0.002 local terms energy: -76.073094 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -211.776809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.776809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.784474 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.103 local terms energy: -67.358603 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -156.377429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.377429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.660148 (E_RNA) where: Base-Base interactions energy: -88.221 where: short stacking energy: -35.676 Base-Backbone interact. energy: -0.150 local terms energy: -68.289210 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -148.019097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.019097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.080209 (E_RNA) where: Base-Base interactions energy: -91.341 where: short stacking energy: -45.796 Base-Backbone interact. energy: 0.046 local terms energy: -56.785409 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -141.979869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.979869 (E_RNA) where: Base-Base interactions energy: -91.044 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.237 local terms energy: -50.699021 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -147.151930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.151930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.213020 (E_RNA) where: Base-Base interactions energy: -86.870 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.699 local terms energy: -59.643741 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -133.875281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.875281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.015461 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.148 local terms energy: -57.580621 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -230.029412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.029412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.057092 (E_RNA) where: Base-Base interactions energy: -156.547 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.231 local terms energy: -73.279207 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -223.279081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.279081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.317743 (E_RNA) where: Base-Base interactions energy: -150.857 where: short stacking energy: -60.721 Base-Backbone interact. energy: 0.280 local terms energy: -72.740887 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -224.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.790436 (E_RNA) where: Base-Base interactions energy: -156.631 where: short stacking energy: -62.547 Base-Backbone interact. energy: -0.818 local terms energy: -67.341378 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -214.732061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.732061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.755124 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.090 local terms energy: -77.977556 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -202.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.530068 (E_RNA) where: Base-Base interactions energy: -131.909 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.593 local terms energy: -70.028054 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -158.538901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.538901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.541197 (E_RNA) where: Base-Base interactions energy: -90.562 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.362 local terms energy: -67.618006 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -155.767893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.313441 (E_RNA) where: Base-Base interactions energy: -90.770 where: short stacking energy: -39.067 Base-Backbone interact. energy: -0.407 local terms energy: -65.136601 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -160.657879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.657879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.875584 (E_RNA) where: Base-Base interactions energy: -109.231 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.699 local terms energy: -50.945615 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -8.860 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -152.879851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.879851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.883112 (E_RNA) where: Base-Base interactions energy: -89.974 where: short stacking energy: -42.629 Base-Backbone interact. energy: -1.052 local terms energy: -61.857633 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -137.073300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.073300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.465155 (E_RNA) where: Base-Base interactions energy: -74.646 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.039 local terms energy: -62.779620 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -216.675266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.675266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725323 (E_RNA) where: Base-Base interactions energy: -140.163 where: short stacking energy: -61.773 Base-Backbone interact. energy: -0.002 local terms energy: -76.560594 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -228.303891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.303891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.351561 (E_RNA) where: Base-Base interactions energy: -158.184 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.043 local terms energy: -70.124213 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -220.582466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.582466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.626834 (E_RNA) where: Base-Base interactions energy: -142.574 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.705 local terms energy: -77.348394 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -213.587531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807507 (E_RNA) where: Base-Base interactions energy: -148.006 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.054 local terms energy: -67.747195 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -206.053210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.053210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.345087 (E_RNA) where: Base-Base interactions energy: -133.515 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.480 local terms energy: -72.350334 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -154.629421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.629421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.733586 (E_RNA) where: Base-Base interactions energy: -90.781 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.059 local terms energy: -63.893611 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -158.437394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.437394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.437394 (E_RNA) where: Base-Base interactions energy: -94.269 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.281 local terms energy: -63.887547 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: -0.000 (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: 18 Temperature: 1.250000 Total energy: -139.436789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.436789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.191105 (E_RNA) where: Base-Base interactions energy: -79.403 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.245 local terms energy: -60.543228 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.754 (S_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: 18 Temperature: 1.300000 Total energy: -133.232565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.232565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.244087 (E_RNA) where: Base-Base interactions energy: -77.523 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.117 local terms energy: -55.603674 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -139.213733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.213733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.422954 (E_RNA) where: Base-Base interactions energy: -86.921 where: short stacking energy: -41.629 Base-Backbone interact. energy: 1.215 local terms energy: -53.716349 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -224.842595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.842595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.903522 (E_RNA) where: Base-Base interactions energy: -150.862 where: short stacking energy: -59.664 Base-Backbone interact. energy: 0.286 local terms energy: -74.327543 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -228.925272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.925272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.005585 (E_RNA) where: Base-Base interactions energy: -154.649 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.065 local terms energy: -74.291370 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -219.016443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.016443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.077141 (E_RNA) where: Base-Base interactions energy: -142.812 where: short stacking energy: -61.240 Base-Backbone interact. energy: 2.212 local terms energy: -78.476322 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -208.576809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.576809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.918653 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.177 local terms energy: -67.476197 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -201.765052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.230085 (E_RNA) where: Base-Base interactions energy: -126.653 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.828 local terms energy: -74.749460 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -186.205604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.205604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.205604 (E_RNA) where: Base-Base interactions energy: -114.917 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.203 local terms energy: -71.085659 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.200000 Total energy: -139.104988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.104988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.502517 (E_RNA) where: Base-Base interactions energy: -80.921 where: short stacking energy: -34.409 Base-Backbone interact. energy: -0.254 local terms energy: -58.327573 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -138.368475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.368475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.394885 (E_RNA) where: Base-Base interactions energy: -81.989 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.099 local terms energy: -56.307439 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -140.675778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.675778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.844027 (E_RNA) where: Base-Base interactions energy: -81.714 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.255 local terms energy: -58.875296 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -157.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.933833 (E_RNA) where: Base-Base interactions energy: -98.977 where: short stacking energy: -41.328 Base-Backbone interact. energy: 0.581 local terms energy: -59.538417 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -0.042 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -224.775580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.775580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.917373 (E_RNA) where: Base-Base interactions energy: -147.453 where: short stacking energy: -60.141 Base-Backbone interact. energy: -0.020 local terms energy: -77.444376 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -226.059729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.059729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.116111 (E_RNA) where: Base-Base interactions energy: -151.875 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.018 local terms energy: -74.222699 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -206.321777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702149 (E_RNA) where: Base-Base interactions energy: -130.411 where: short stacking energy: -55.533 Base-Backbone interact. energy: -0.236 local terms energy: -76.055686 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -215.231923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.231923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231923 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.008 local terms energy: -73.853370 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -196.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.352676 (E_RNA) where: Base-Base interactions energy: -134.000 where: short stacking energy: -52.264 Base-Backbone interact. energy: -0.068 local terms energy: -62.285481 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.150000 Total energy: -214.707971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772322 (E_RNA) where: Base-Base interactions energy: -140.216 where: short stacking energy: -55.324 Base-Backbone interact. energy: -0.157 local terms energy: -74.399616 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -146.530912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.530912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.596154 (E_RNA) where: Base-Base interactions energy: -93.599 where: short stacking energy: -38.414 Base-Backbone interact. energy: -0.107 local terms energy: -52.890304 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -178.202769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.202769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.463260 (E_RNA) where: Base-Base interactions energy: -116.322 where: short stacking energy: -47.677 Base-Backbone interact. energy: -0.454 local terms energy: -61.687046 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -138.836075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.836075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.836075 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -36.218 Base-Backbone interact. energy: 1.304 local terms energy: -57.090981 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -137.385740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.385740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.763419 (E_RNA) where: Base-Base interactions energy: -78.082 where: short stacking energy: -30.624 Base-Backbone interact. energy: 0.895 local terms energy: -61.576366 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -233.848983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.848983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.894164 (E_RNA) where: Base-Base interactions energy: -154.268 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.005 local terms energy: -79.621626 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -221.509824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.509824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.509824 (E_RNA) where: Base-Base interactions energy: -141.887 where: short stacking energy: -60.387 Base-Backbone interact. energy: 1.578 local terms energy: -81.200180 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -214.760304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.760304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800047 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.340 local terms energy: -73.928952 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -216.983254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.983254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094457 (E_RNA) where: Base-Base interactions energy: -140.513 where: short stacking energy: -63.749 Base-Backbone interact. energy: -0.014 local terms energy: -76.567510 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -203.645085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.645085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.733349 (E_RNA) where: Base-Base interactions energy: -135.042 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.007 local terms energy: -68.684548 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -186.147581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.147581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.299182 (E_RNA) where: Base-Base interactions energy: -121.277 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.023 local terms energy: -64.998522 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -142.097486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.097486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.905837 (E_RNA) where: Base-Base interactions energy: -91.842 where: short stacking energy: -40.029 Base-Backbone interact. energy: -1.503 local terms energy: -51.560905 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -143.553350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.553350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.680097 (E_RNA) where: Base-Base interactions energy: -69.587 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.115 local terms energy: -73.978083 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -158.806166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.806166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.854816 (E_RNA) where: Base-Base interactions energy: -94.934 where: short stacking energy: -46.039 Base-Backbone interact. energy: -0.152 local terms energy: -63.768754 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -128.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.221499 (E_RNA) where: Base-Base interactions energy: -72.228 where: short stacking energy: -34.420 Base-Backbone interact. energy: -0.071 local terms energy: -56.922396 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -233.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701756 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.005 local terms energy: -69.549563 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -224.068625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.068625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.104440 (E_RNA) where: Base-Base interactions energy: -150.640 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.061 local terms energy: -73.403525 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -222.788747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.788747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.858509 (E_RNA) where: Base-Base interactions energy: -156.894 where: short stacking energy: -62.280 Base-Backbone interact. energy: -0.184 local terms energy: -65.780857 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -216.629720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.629720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.669890 (E_RNA) where: Base-Base interactions energy: -137.350 where: short stacking energy: -57.056 Base-Backbone interact. energy: -0.344 local terms energy: -78.976037 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -208.399373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.399373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.461179 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.196 local terms energy: -67.017362 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -206.794316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.794316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.794316 (E_RNA) where: Base-Base interactions energy: -143.068 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.002 local terms energy: -63.724527 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.200000 Total energy: -150.958316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.958316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.034572 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.077 local terms energy: -57.230695 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -2.299 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -143.049817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.049817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.104484 (E_RNA) where: Base-Base interactions energy: -77.816 where: short stacking energy: -35.191 Base-Backbone interact. energy: -1.066 local terms energy: -64.222609 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -150.124285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.250294 (E_RNA) where: Base-Base interactions energy: -87.590 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.110 local terms energy: -62.550665 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -142.747686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.747686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.008775 (E_RNA) where: Base-Base interactions energy: -87.755 where: short stacking energy: -34.249 Base-Backbone interact. energy: -1.191 local terms energy: -54.062070 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -226.301227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.301227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.329036 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.223 local terms energy: -69.666931 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -212.563373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.563373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.566124 (E_RNA) where: Base-Base interactions energy: -140.685 where: short stacking energy: -56.294 Base-Backbone interact. energy: 0.188 local terms energy: -72.068785 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -219.220524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.220524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.220524 (E_RNA) where: Base-Base interactions energy: -149.509 where: short stacking energy: -62.583 Base-Backbone interact. energy: 0.029 local terms energy: -69.740581 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -208.304134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.304134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.304134 (E_RNA) where: Base-Base interactions energy: -134.758 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.155 local terms energy: -73.391288 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.100000 Total energy: -211.406694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.478865 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.002 local terms energy: -70.788813 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -157.662425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.662425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.662425 (E_RNA) where: Base-Base interactions energy: -91.305 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.189 local terms energy: -66.168138 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -159.382721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.382721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.601477 (E_RNA) where: Base-Base interactions energy: -93.296 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.844 local terms energy: -65.461692 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -143.178468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.178468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.217695 (E_RNA) where: Base-Base interactions energy: -80.923 where: short stacking energy: -34.206 Base-Backbone interact. energy: -0.078 local terms energy: -62.216568 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.326479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.326479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347494 (E_RNA) where: Base-Base interactions energy: -76.288 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.131 local terms energy: -59.928181 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -157.391124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.391124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.425341 (E_RNA) where: Base-Base interactions energy: -94.676 where: short stacking energy: -37.174 Base-Backbone interact. energy: -0.123 local terms energy: -62.626009 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -230.262749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.262749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.337824 (E_RNA) where: Base-Base interactions energy: -147.579 where: short stacking energy: -60.369 Base-Backbone interact. energy: -0.683 local terms energy: -82.076108 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -207.721901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.721901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.728936 (E_RNA) where: Base-Base interactions energy: -134.969 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.633 local terms energy: -72.126494 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -211.179721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.179721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.273783 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -56.608 Base-Backbone interact. energy: 0.882 local terms energy: -71.848318 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -215.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.360493 (E_RNA) where: Base-Base interactions energy: -144.783 where: short stacking energy: -65.382 Base-Backbone interact. energy: -0.047 local terms energy: -70.530666 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -1.401 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -226.640431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.640431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.656053 (E_RNA) where: Base-Base interactions energy: -151.045 where: short stacking energy: -56.367 Base-Backbone interact. energy: -0.015 local terms energy: -75.595854 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -158.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.402808 (E_RNA) where: Base-Base interactions energy: -95.894 where: short stacking energy: -46.343 Base-Backbone interact. energy: -0.187 local terms energy: -62.321542 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -166.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.318721 (E_RNA) where: Base-Base interactions energy: -99.140 where: short stacking energy: -47.008 Base-Backbone interact. energy: -0.005 local terms energy: -67.173919 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -138.473227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.473227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.638498 (E_RNA) where: Base-Base interactions energy: -75.930 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.823 local terms energy: -61.885291 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -130.468322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.468322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.084214 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -40.685 Base-Backbone interact. energy: -0.007 local terms energy: -55.974111 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -136.630820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.630820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.670772 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.188 local terms energy: -49.598312 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -217.703639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736234 (E_RNA) where: Base-Base interactions energy: -140.154 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.965 local terms energy: -76.616940 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -214.187853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.187853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.221710 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -60.376 Base-Backbone interact. energy: 0.786 local terms energy: -77.968020 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -218.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.685072 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.101 local terms energy: -75.083396 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -218.111327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.111327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.126210 (E_RNA) where: Base-Base interactions energy: -149.037 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.077 local terms energy: -69.012018 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -222.198360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.198360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.513960 (E_RNA) where: Base-Base interactions energy: -148.412 where: short stacking energy: -61.453 Base-Backbone interact. energy: -0.550 local terms energy: -73.551259 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -161.655523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.655523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.604383 (E_RNA) where: Base-Base interactions energy: -101.007 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.190 local terms energy: -63.407537 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 2.949 (S_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: 25 Temperature: 1.200000 Total energy: -149.751616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.751616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.014809 (E_RNA) where: Base-Base interactions energy: -89.042 where: short stacking energy: -37.970 Base-Backbone interact. energy: -0.348 local terms energy: -60.624191 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -145.969021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.969021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.432520 (E_RNA) where: Base-Base interactions energy: -87.790 where: short stacking energy: -39.961 Base-Backbone interact. energy: 0.598 local terms energy: -59.240053 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -155.402375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.402375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.411499 (E_RNA) where: Base-Base interactions energy: -91.026 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.933 local terms energy: -63.452466 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -132.901428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.901428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.371456 (E_RNA) where: Base-Base interactions energy: -79.691 where: short stacking energy: -44.148 Base-Backbone interact. energy: -0.390 local terms energy: -53.289910 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -219.946257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.946257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.948701 (E_RNA) where: Base-Base interactions energy: -140.924 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.372 local terms energy: -78.651828 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -219.533441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.533441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.546281 (E_RNA) where: Base-Base interactions energy: -145.500 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.112 local terms energy: -73.934441 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -212.459649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.459649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.459649 (E_RNA) where: Base-Base interactions energy: -136.875 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.087 local terms energy: -75.497688 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -215.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.032665 (E_RNA) where: Base-Base interactions energy: -140.446 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.021 local terms energy: -75.566087 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -198.389760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.389760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.477309 (E_RNA) where: Base-Base interactions energy: -127.592 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.089 local terms energy: -70.796024 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -165.621902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.621902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.318441 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -47.556 Base-Backbone interact. energy: -0.114 local terms energy: -62.651983 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -176.460514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.460514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.485290 (E_RNA) where: Base-Base interactions energy: -114.464 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.055 local terms energy: -61.966199 where: bonds (distance) C4'-P energy: -8.571 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -148.838387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.838387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.994319 (E_RNA) where: Base-Base interactions energy: -88.200 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.162 local terms energy: -60.631939 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -148.780320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.780320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.546786 (E_RNA) where: Base-Base interactions energy: -86.468 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.019 local terms energy: -63.059636 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.766 (S_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: 26 Temperature: 1.350000 Total energy: -143.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.759279 (E_RNA) where: Base-Base interactions energy: -84.690 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.610 local terms energy: -58.459851 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -233.637359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.637359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646145 (E_RNA) where: Base-Base interactions energy: -156.600 where: short stacking energy: -62.633 Base-Backbone interact. energy: -0.124 local terms energy: -76.921783 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -232.414818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.414818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467616 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.024 local terms energy: -76.734173 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -218.888048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.888048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.916725 (E_RNA) where: Base-Base interactions energy: -143.381 where: short stacking energy: -50.100 Base-Backbone interact. energy: -0.078 local terms energy: -75.458014 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -213.039955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.039955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.045803 (E_RNA) where: Base-Base interactions energy: -140.705 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.603 local terms energy: -71.737397 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -156.883244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.883244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.995613 (E_RNA) where: Base-Base interactions energy: -99.148 where: short stacking energy: -39.291 Base-Backbone interact. energy: -1.132 local terms energy: -56.715614 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -175.679449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.679449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.683319 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -53.418 Base-Backbone interact. energy: -0.096 local terms energy: -56.379458 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -134.849167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.849167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.947801 (E_RNA) where: Base-Base interactions energy: -69.911 where: short stacking energy: -31.203 Base-Backbone interact. energy: 0.680 local terms energy: -66.717234 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -146.008290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.008290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.326984 (E_RNA) where: Base-Base interactions energy: -88.555 where: short stacking energy: -44.309 Base-Backbone interact. energy: 0.133 local terms energy: -57.905308 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -137.278197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.278197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.283629 (E_RNA) where: Base-Base interactions energy: -89.981 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.086 local terms energy: -47.216847 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: 3.678 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -142.505913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.505913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.655632 (E_RNA) where: Base-Base interactions energy: -88.306 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.248 local terms energy: -54.101466 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -233.487733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.487733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.628756 (E_RNA) where: Base-Base interactions energy: -156.794 where: short stacking energy: -63.336 Base-Backbone interact. energy: -0.082 local terms energy: -76.752026 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -226.834897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.834897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.883878 (E_RNA) where: Base-Base interactions energy: -148.162 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.065 local terms energy: -78.656862 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -225.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855948 (E_RNA) where: Base-Base interactions energy: -153.838 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.331 local terms energy: -71.687017 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -216.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.025992 (E_RNA) where: Base-Base interactions energy: -140.033 where: short stacking energy: -65.413 Base-Backbone interact. energy: 0.797 local terms energy: -76.790138 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.100000 Total energy: -170.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.842530 (E_RNA) where: Base-Base interactions energy: -101.402 where: short stacking energy: -51.397 Base-Backbone interact. energy: -0.221 local terms energy: -69.218975 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: -0.000 (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: 28 Temperature: 1.150000 Total energy: -168.988109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.988109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.988109 (E_RNA) where: Base-Base interactions energy: -110.686 where: short stacking energy: -52.937 Base-Backbone interact. energy: 2.529 local terms energy: -60.831340 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: -0.000 (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: 28 Temperature: 1.200000 Total energy: -153.471900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.471900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.505754 (E_RNA) where: Base-Base interactions energy: -92.283 where: short stacking energy: -44.204 Base-Backbone interact. energy: -0.213 local terms energy: -61.009836 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -163.933278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.933278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.382014 (E_RNA) where: Base-Base interactions energy: -103.548 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.147 local terms energy: -60.686448 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -164.192530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.192530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.333840 (E_RNA) where: Base-Base interactions energy: -104.568 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.866 local terms energy: -58.899706 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -127.887559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.887559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.416854 (E_RNA) where: Base-Base interactions energy: -76.664 where: short stacking energy: -38.482 Base-Backbone interact. energy: -0.002 local terms energy: -51.750871 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -229.949159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965187 (E_RNA) where: Base-Base interactions energy: -147.945 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.558 local terms energy: -81.462625 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -226.341514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.435428 (E_RNA) where: Base-Base interactions energy: -151.438 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.148 local terms energy: -74.850001 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -228.524959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.524959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.524959 (E_RNA) where: Base-Base interactions energy: -152.681 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.064 local terms energy: -75.779620 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.050000 Total energy: -192.827043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.879076 (E_RNA) where: Base-Base interactions energy: -124.158 where: short stacking energy: -50.975 Base-Backbone interact. energy: -0.083 local terms energy: -68.638579 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -207.479097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.479097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.479097 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.422 local terms energy: -69.644206 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -147.615280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.615280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.474168 (E_RNA) where: Base-Base interactions energy: -92.282 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.230 local terms energy: -55.962770 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -194.649502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.649502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.659668 (E_RNA) where: Base-Base interactions energy: -129.067 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.069 local terms energy: -65.523461 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -157.520083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.520083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.903254 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.066 local terms energy: -56.197091 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -7.657 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -153.208423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.208423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.537119 (E_RNA) where: Base-Base interactions energy: -88.936 where: short stacking energy: -42.616 Base-Backbone interact. energy: -0.363 local terms energy: -64.238797 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -120.114995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.114995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.412137 (E_RNA) where: Base-Base interactions energy: -72.197 where: short stacking energy: -28.530 Base-Backbone interact. energy: 1.176 local terms energy: -52.391484 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -227.469033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.469033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.474323 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.628 local terms energy: -71.817680 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -225.758562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.758562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.763758 (E_RNA) where: Base-Base interactions energy: -153.717 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.721 local terms energy: -71.325890 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -229.184181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.184181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.317388 (E_RNA) where: Base-Base interactions energy: -159.787 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.009 local terms energy: -69.521730 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -208.965060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.965060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.183190 (E_RNA) where: Base-Base interactions energy: -132.347 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.404 local terms energy: -76.432751 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -202.092720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.092720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.303922 (E_RNA) where: Base-Base interactions energy: -132.066 where: short stacking energy: -58.526 Base-Backbone interact. energy: 0.289 local terms energy: -70.527310 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -154.697917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.697917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.983892 (E_RNA) where: Base-Base interactions energy: -102.644 where: short stacking energy: -38.758 Base-Backbone interact. energy: -1.153 local terms energy: -51.186497 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -165.667383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.667383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.704844 (E_RNA) where: Base-Base interactions energy: -97.443 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.522 local terms energy: -67.739897 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -197.672048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.680472 (E_RNA) where: Base-Base interactions energy: -124.821 where: short stacking energy: -52.040 Base-Backbone interact. energy: -0.001 local terms energy: -72.858482 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -146.831649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.831649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.934155 (E_RNA) where: Base-Base interactions energy: -91.625 where: short stacking energy: -35.770 Base-Backbone interact. energy: -0.222 local terms energy: -55.086906 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -137.406274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.406274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.799801 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -40.659 Base-Backbone interact. energy: -0.955 local terms energy: -64.637195 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -227.534946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.600227 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.008 local terms energy: -73.657367 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -227.192651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.246590 (E_RNA) where: Base-Base interactions energy: -152.034 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.005 local terms energy: -75.207527 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -232.427634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.427634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.445610 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.003 local terms energy: -76.654132 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -206.332083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.332083 (E_RNA) where: Base-Base interactions energy: -147.123 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.038 local terms energy: -59.170804 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.100000 Total energy: -215.727377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.727377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.905227 (E_RNA) where: Base-Base interactions energy: -142.915 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.165 local terms energy: -72.824518 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -152.387990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.387990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.413510 (E_RNA) where: Base-Base interactions energy: -90.986 where: short stacking energy: -33.203 Base-Backbone interact. energy: -0.375 local terms energy: -61.052655 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -156.046523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.046523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.059550 (E_RNA) where: Base-Base interactions energy: -100.460 where: short stacking energy: -49.648 Base-Backbone interact. energy: 2.187 local terms energy: -57.786686 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -148.986933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.986933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.086807 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.095 local terms energy: -65.279073 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -166.250888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.250888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.324810 (E_RNA) where: Base-Base interactions energy: -107.040 where: short stacking energy: -49.056 Base-Backbone interact. energy: -0.133 local terms energy: -59.151829 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -125.622154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.622154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.403187 (E_RNA) where: Base-Base interactions energy: -76.850 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.689 local terms energy: -48.863813 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -228.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068226 (E_RNA) where: Base-Base interactions energy: -149.069 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.142 local terms energy: -78.857250 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -231.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.499702 (E_RNA) where: Base-Base interactions energy: -157.595 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.153 local terms energy: -73.752228 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -211.580042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.580042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.612866 (E_RNA) where: Base-Base interactions energy: -140.519 where: short stacking energy: -62.527 Base-Backbone interact. energy: 0.162 local terms energy: -71.255600 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -221.376408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.376408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.479995 (E_RNA) where: Base-Base interactions energy: -142.531 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.002 local terms energy: -78.947461 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -216.132141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.132141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.323377 (E_RNA) where: Base-Base interactions energy: -147.447 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.310 local terms energy: -68.565723 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -160.536163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.536163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.569589 (E_RNA) where: Base-Base interactions energy: -94.746 where: short stacking energy: -36.561 Base-Backbone interact. energy: -0.164 local terms energy: -65.659910 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -143.547706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.547706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.587034 (E_RNA) where: Base-Base interactions energy: -81.470 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.027 local terms energy: -62.090328 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -145.878066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.878066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.929457 (E_RNA) where: Base-Base interactions energy: -86.247 where: short stacking energy: -41.860 Base-Backbone interact. energy: 2.537 local terms energy: -62.219367 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -146.314138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.314138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.323510 (E_RNA) where: Base-Base interactions energy: -92.750 where: short stacking energy: -44.205 Base-Backbone interact. energy: -0.135 local terms energy: -53.438315 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -140.553375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.553375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.774912 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.221 local terms energy: -58.480683 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -229.870299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.870299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.884163 (E_RNA) where: Base-Base interactions energy: -151.677 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.345 local terms energy: -77.861996 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -223.165052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.165052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.214048 (E_RNA) where: Base-Base interactions energy: -143.143 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.527 local terms energy: -79.544021 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -225.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.816811 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.338 local terms energy: -70.844948 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -225.682400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.682400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.790325 (E_RNA) where: Base-Base interactions energy: -147.125 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.863 local terms energy: -77.802119 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -203.744616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.744616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.774450 (E_RNA) where: Base-Base interactions energy: -129.757 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.064 local terms energy: -73.953317 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -152.049478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.049478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.231774 (E_RNA) where: Base-Base interactions energy: -88.888 where: short stacking energy: -45.071 Base-Backbone interact. energy: -0.052 local terms energy: -63.292404 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -150.355660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.355660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.527565 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.180 local terms energy: -63.069454 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -144.511283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.511283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.535952 (E_RNA) where: Base-Base interactions energy: -90.872 where: short stacking energy: -45.983 Base-Backbone interact. energy: 0.192 local terms energy: -53.855215 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -139.790776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.790776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.049228 (E_RNA) where: Base-Base interactions energy: -83.765 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.212 local terms energy: -56.072787 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -151.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.377173 (E_RNA) where: Base-Base interactions energy: -93.003 where: short stacking energy: -44.125 Base-Backbone interact. energy: -0.054 local terms energy: -58.320060 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -232.130218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.130218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.158112 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.001 local terms energy: -77.655684 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -212.215290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.238999 (E_RNA) where: Base-Base interactions energy: -143.206 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.056 local terms energy: -68.977518 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -233.297841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.297841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.297841 (E_RNA) where: Base-Base interactions energy: -154.681 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.128 local terms energy: -78.488091 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -207.983193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.983193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.323910 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -54.912 Base-Backbone interact. energy: -0.205 local terms energy: -72.901719 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -176.114331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.114331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.121986 (E_RNA) where: Base-Base interactions energy: -110.376 where: short stacking energy: -47.586 Base-Backbone interact. energy: 0.774 local terms energy: -66.520531 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -196.676004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.676004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.838015 (E_RNA) where: Base-Base interactions energy: -129.100 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.001 local terms energy: -67.736749 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -146.845875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.845875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.857547 (E_RNA) where: Base-Base interactions energy: -93.558 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.268 local terms energy: -53.031199 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -156.671842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.671842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.793366 (E_RNA) where: Base-Base interactions energy: -95.934 where: short stacking energy: -41.480 Base-Backbone interact. energy: -0.124 local terms energy: -61.734648 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -148.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.003100 (E_RNA) where: Base-Base interactions energy: -93.789 where: short stacking energy: -50.585 Base-Backbone interact. energy: -0.116 local terms energy: -55.097307 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -140.912294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.912294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.043029 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.113 local terms energy: -62.596098 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -232.415740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.415740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.550261 (E_RNA) where: Base-Base interactions energy: -146.448 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.003 local terms energy: -86.098507 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -224.209535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.209535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.209535 (E_RNA) where: Base-Base interactions energy: -151.544 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.356 local terms energy: -72.308857 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -210.084508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.084508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.185953 (E_RNA) where: Base-Base interactions energy: -138.162 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.250 local terms energy: -71.774376 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -216.582110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.582110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649538 (E_RNA) where: Base-Base interactions energy: -140.386 where: short stacking energy: -60.000 Base-Backbone interact. energy: 0.509 local terms energy: -76.772389 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -173.104757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.104757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.130471 (E_RNA) where: Base-Base interactions energy: -105.474 where: short stacking energy: -48.459 Base-Backbone interact. energy: -0.702 local terms energy: -66.953909 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -149.919196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.951857 (E_RNA) where: Base-Base interactions energy: -95.652 where: short stacking energy: -40.357 Base-Backbone interact. energy: -0.692 local terms energy: -53.608527 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -152.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.370804 (E_RNA) where: Base-Base interactions energy: -85.781 where: short stacking energy: -37.803 Base-Backbone interact. energy: -0.097 local terms energy: -66.492631 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -201.655197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.655197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.655197 (E_RNA) where: Base-Base interactions energy: -139.256 where: short stacking energy: -54.266 Base-Backbone interact. energy: 0.167 local terms energy: -62.566808 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.300000 Total energy: -146.399862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.399862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.447592 (E_RNA) where: Base-Base interactions energy: -87.813 where: short stacking energy: -38.194 Base-Backbone interact. energy: -0.157 local terms energy: -58.477503 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -128.609860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.609860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.014814 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.192 local terms energy: -56.331618 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -230.241732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.241732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472131 (E_RNA) where: Base-Base interactions energy: -146.929 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.259 local terms energy: -83.284571 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -228.224356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.254353 (E_RNA) where: Base-Base interactions energy: -149.364 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.239 local terms energy: -78.651841 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -225.882337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.882337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.921827 (E_RNA) where: Base-Base interactions energy: -151.342 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.005 local terms energy: -74.574797 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -210.886534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.886534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.031891 (E_RNA) where: Base-Base interactions energy: -136.859 where: short stacking energy: -57.419 Base-Backbone interact. energy: -0.620 local terms energy: -73.552299 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -184.756230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.756230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.756230 (E_RNA) where: Base-Base interactions energy: -123.991 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.135 local terms energy: -60.630429 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.150000 Total energy: -152.105100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.105100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.606667 (E_RNA) where: Base-Base interactions energy: -86.359 where: short stacking energy: -41.043 Base-Backbone interact. energy: 0.130 local terms energy: -66.378033 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -171.348448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.348448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.385864 (E_RNA) where: Base-Base interactions energy: -109.464 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.001 local terms energy: -61.921022 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -147.461390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.461390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.467599 (E_RNA) where: Base-Base interactions energy: -89.215 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.155 local terms energy: -58.097134 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -136.714121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.714121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.993659 (E_RNA) where: Base-Base interactions energy: -86.220 where: short stacking energy: -41.860 Base-Backbone interact. energy: -0.159 local terms energy: -50.615146 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -135.987883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.987883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.086583 (E_RNA) where: Base-Base interactions energy: -89.109 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.205 local terms energy: -46.772356 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -4.507 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -230.456233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.456233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.456233 (E_RNA) where: Base-Base interactions energy: -150.953 where: short stacking energy: -63.622 Base-Backbone interact. energy: -0.003 local terms energy: -79.499757 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: -0.000 (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: 37 Temperature: 0.950000 Total energy: -224.135081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.135081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.154422 (E_RNA) where: Base-Base interactions energy: -155.153 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.115 local terms energy: -68.886690 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -206.037509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.037509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.243365 (E_RNA) where: Base-Base interactions energy: -134.127 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.392 local terms energy: -71.724675 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -215.143033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.143033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.359263 (E_RNA) where: Base-Base interactions energy: -148.017 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.005 local terms energy: -67.336476 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -194.009454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.009454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.160349 (E_RNA) where: Base-Base interactions energy: -122.125 where: short stacking energy: -52.319 Base-Backbone interact. energy: -0.058 local terms energy: -71.977864 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -178.039998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.039998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.051058 (E_RNA) where: Base-Base interactions energy: -110.052 where: short stacking energy: -58.350 Base-Backbone interact. energy: -0.026 local terms energy: -67.973553 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -150.645615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.645615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.667196 (E_RNA) where: Base-Base interactions energy: -93.498 where: short stacking energy: -33.930 Base-Backbone interact. energy: 1.031 local terms energy: -58.200638 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -154.188664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.188664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.801073 (E_RNA) where: Base-Base interactions energy: -84.935 where: short stacking energy: -37.796 Base-Backbone interact. energy: -0.065 local terms energy: -69.801425 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -133.275348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.275348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.319155 (E_RNA) where: Base-Base interactions energy: -72.569 where: short stacking energy: -29.230 Base-Backbone interact. energy: 0.118 local terms energy: -60.868891 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -140.049105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.049105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.098296 (E_RNA) where: Base-Base interactions energy: -80.696 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.745 local terms energy: -58.657091 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -226.465957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.465957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.524058 (E_RNA) where: Base-Base interactions energy: -157.848 where: short stacking energy: -60.787 Base-Backbone interact. energy: -0.018 local terms energy: -68.657734 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -224.617236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.617236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.635421 (E_RNA) where: Base-Base interactions energy: -154.515 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.052 local terms energy: -70.068884 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -228.630045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.630045 (E_RNA) where: Base-Base interactions energy: -157.713 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.270 local terms energy: -70.647127 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -221.114992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.114992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.114992 (E_RNA) where: Base-Base interactions energy: -148.735 where: short stacking energy: -60.265 Base-Backbone interact. energy: 2.488 local terms energy: -74.867284 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -152.442310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.442310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.539816 (E_RNA) where: Base-Base interactions energy: -89.724 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.050 local terms energy: -62.765366 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -169.020129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.020129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091485 (E_RNA) where: Base-Base interactions energy: -110.841 where: short stacking energy: -53.642 Base-Backbone interact. energy: 1.555 local terms energy: -59.804978 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -168.431398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.431398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.785359 (E_RNA) where: Base-Base interactions energy: -100.497 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.617 local terms energy: -67.671535 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -140.400932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.400932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.777232 (E_RNA) where: Base-Base interactions energy: -82.808 where: short stacking energy: -34.538 Base-Backbone interact. energy: 0.989 local terms energy: -58.958154 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -142.856248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.856248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.977839 (E_RNA) where: Base-Base interactions energy: -74.606 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.753 local terms energy: -67.619554 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -130.466047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.466047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.699183 (E_RNA) where: Base-Base interactions energy: -77.551 where: short stacking energy: -40.459 Base-Backbone interact. energy: -0.052 local terms energy: -53.096249 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -225.245537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.245537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.276060 (E_RNA) where: Base-Base interactions energy: -156.544 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.011 local terms energy: -68.721567 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -215.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.476762 (E_RNA) where: Base-Base interactions energy: -140.983 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.659 local terms energy: -73.833959 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -225.507907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.632983 (E_RNA) where: Base-Base interactions energy: -152.335 where: short stacking energy: -52.686 Base-Backbone interact. energy: 0.016 local terms energy: -73.314105 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -209.460325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.460325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.509444 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -53.903 Base-Backbone interact. energy: 0.822 local terms energy: -70.460264 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -164.618850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.618850 (E_RNA) where: Base-Base interactions energy: -96.624 where: short stacking energy: -47.668 Base-Backbone interact. energy: -0.447 local terms energy: -67.548261 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.150000 Total energy: -151.614844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.614844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.803774 (E_RNA) where: Base-Base interactions energy: -90.514 where: short stacking energy: -42.311 Base-Backbone interact. energy: -0.977 local terms energy: -60.312107 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -136.868511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.868511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.105867 (E_RNA) where: Base-Base interactions energy: -83.711 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.275 local terms energy: -53.119642 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -166.111298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.111298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.285820 (E_RNA) where: Base-Base interactions energy: -105.401 where: short stacking energy: -49.556 Base-Backbone interact. energy: -2.737 local terms energy: -58.147907 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -143.711751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.711751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.822513 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -35.444 Base-Backbone interact. energy: 0.712 local terms energy: -62.099628 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -143.653551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.653551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.703171 (E_RNA) where: Base-Base interactions energy: -83.252 where: short stacking energy: -38.379 Base-Backbone interact. energy: -0.547 local terms energy: -59.904086 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -223.591833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.591833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.619198 (E_RNA) where: Base-Base interactions energy: -152.112 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.006 local terms energy: -71.501784 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -228.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.488490 (E_RNA) where: Base-Base interactions energy: -151.401 where: short stacking energy: -61.744 Base-Backbone interact. energy: -0.001 local terms energy: -77.087066 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -213.878136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.878136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.217375 (E_RNA) where: Base-Base interactions energy: -141.848 where: short stacking energy: -65.617 Base-Backbone interact. energy: -0.121 local terms energy: -72.248079 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -209.596394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.596394 (E_RNA) where: Base-Base interactions energy: -141.958 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.454 local terms energy: -67.184584 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.100000 Total energy: -161.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.684276 (E_RNA) where: Base-Base interactions energy: -94.566 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.825 local terms energy: -66.293173 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -159.445183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.445183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.645279 (E_RNA) where: Base-Base interactions energy: -92.166 where: short stacking energy: -48.754 Base-Backbone interact. energy: 0.110 local terms energy: -67.589881 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -152.785459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.785459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.819357 (E_RNA) where: Base-Base interactions energy: -96.371 where: short stacking energy: -41.410 Base-Backbone interact. energy: -0.205 local terms energy: -56.243800 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -131.741378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.741378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.901292 (E_RNA) where: Base-Base interactions energy: -75.859 where: short stacking energy: -31.650 Base-Backbone interact. energy: 0.794 local terms energy: -56.836459 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -132.326799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.326799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.404779 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -26.978 Base-Backbone interact. energy: -0.277 local terms energy: -62.890811 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -134.885414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.885414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.886956 (E_RNA) where: Base-Base interactions energy: -80.157 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.131 local terms energy: -54.599436 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -227.398195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.398195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.568217 (E_RNA) where: Base-Base interactions energy: -146.658 where: short stacking energy: -63.714 Base-Backbone interact. energy: -0.247 local terms energy: -80.663449 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -221.352520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.352520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.753413 (E_RNA) where: Base-Base interactions energy: -146.958 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.003 local terms energy: -74.792828 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -174.632118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.632118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.771891 (E_RNA) where: Base-Base interactions energy: -111.787 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.168 local terms energy: -62.817287 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -217.884089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.884089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.884089 (E_RNA) where: Base-Base interactions energy: -147.765 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.511 local terms energy: -69.607771 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -157.779853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.779853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.280287 (E_RNA) where: Base-Base interactions energy: -97.192 where: short stacking energy: -45.308 Base-Backbone interact. energy: -0.068 local terms energy: -61.020605 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -159.016630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.016630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.020096 (E_RNA) where: Base-Base interactions energy: -96.181 where: short stacking energy: -56.112 Base-Backbone interact. energy: 0.617 local terms energy: -63.456621 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -159.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.698786 (E_RNA) where: Base-Base interactions energy: -106.033 where: short stacking energy: -46.149 Base-Backbone interact. energy: -0.012 local terms energy: -53.653833 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -148.524312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.524312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833877 (E_RNA) where: Base-Base interactions energy: -85.933 where: short stacking energy: -38.342 Base-Backbone interact. energy: -0.057 local terms energy: -62.842968 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.811450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.811450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.882982 (E_RNA) where: Base-Base interactions energy: -83.349 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.078 local terms energy: -55.455943 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -133.043163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.043163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.138202 (E_RNA) where: Base-Base interactions energy: -77.893 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.005 local terms energy: -55.239466 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -234.210471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.210471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.286588 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.111 local terms energy: -70.722592 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -226.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.946121 (E_RNA) where: Base-Base interactions energy: -149.896 where: short stacking energy: -61.626 Base-Backbone interact. energy: -0.637 local terms energy: -76.413010 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -217.027324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.159780 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.761 local terms energy: -69.462556 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -172.035944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.035944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.381472 (E_RNA) where: Base-Base interactions energy: -108.961 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.008 local terms energy: -63.412837 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -172.526754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.526754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.797675 (E_RNA) where: Base-Base interactions energy: -109.435 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.055 local terms energy: -63.307891 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -153.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.477942 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.058 local terms energy: -62.072829 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -181.035440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.035440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.301064 (E_RNA) where: Base-Base interactions energy: -112.120 where: short stacking energy: -53.782 Base-Backbone interact. energy: -0.414 local terms energy: -68.766615 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -143.961027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.961027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.022506 (E_RNA) where: Base-Base interactions energy: -96.911 where: short stacking energy: -43.719 Base-Backbone interact. energy: -0.166 local terms energy: -46.945731 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -157.985984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.985984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.035343 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -53.979 Base-Backbone interact. energy: -0.628 local terms energy: -51.959293 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -4.826 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -143.811324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.811324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.835968 (E_RNA) where: Base-Base interactions energy: -85.808 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.028 local terms energy: -58.000637 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -233.800475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.821277 (E_RNA) where: Base-Base interactions energy: -151.769 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.015 local terms energy: -82.036633 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -216.915183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.915183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.969040 (E_RNA) where: Base-Base interactions energy: -147.394 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.249 local terms energy: -69.325802 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -221.733027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.733027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.803619 (E_RNA) where: Base-Base interactions energy: -142.149 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.090 local terms energy: -79.563883 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -208.680560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.680560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.732956 (E_RNA) where: Base-Base interactions energy: -136.642 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.006 local terms energy: -72.085189 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -161.291568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.291568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.519532 (E_RNA) where: Base-Base interactions energy: -94.573 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.387 local terms energy: -66.560028 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -155.790813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.790813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.807008 (E_RNA) where: Base-Base interactions energy: -91.297 where: short stacking energy: -43.384 Base-Backbone interact. energy: 1.161 local terms energy: -65.671069 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -146.576569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.576569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.585764 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.053 local terms energy: -57.257935 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -146.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.026371 (E_RNA) where: Base-Base interactions energy: -88.247 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.126 local terms energy: -57.653346 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -139.761067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.761067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.935470 (E_RNA) where: Base-Base interactions energy: -89.960 where: short stacking energy: -45.730 Base-Backbone interact. energy: -0.067 local terms energy: -49.908439 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -136.330367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.330367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.532461 (E_RNA) where: Base-Base interactions energy: -83.627 where: short stacking energy: -38.043 Base-Backbone interact. energy: -0.160 local terms energy: -52.745607 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -236.261722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.340110 (E_RNA) where: Base-Base interactions energy: -160.506 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.085 local terms energy: -75.749465 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -209.082282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.082282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.162938 (E_RNA) where: Base-Base interactions energy: -134.637 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.084 local terms energy: -74.442032 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -219.359293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.359293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.420300 (E_RNA) where: Base-Base interactions energy: -150.730 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.025 local terms energy: -68.665604 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -213.082887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.082887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.130856 (E_RNA) where: Base-Base interactions energy: -140.815 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.164 local terms energy: -72.151268 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -174.614066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.614066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.795345 (E_RNA) where: Base-Base interactions energy: -107.088 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.111 local terms energy: -67.596335 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -154.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.047933 (E_RNA) where: Base-Base interactions energy: -102.604 where: short stacking energy: -41.429 Base-Backbone interact. energy: -0.072 local terms energy: -52.371599 where: bonds (distance) C4'-P energy: -7.513 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -165.554407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.554407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.843207 (E_RNA) where: Base-Base interactions energy: -103.768 where: short stacking energy: -50.923 Base-Backbone interact. energy: -0.030 local terms energy: -62.045049 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -149.058889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.058889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.106035 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -41.975 Base-Backbone interact. energy: 0.440 local terms energy: -61.104473 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -144.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.421304 (E_RNA) where: Base-Base interactions energy: -85.796 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.360 local terms energy: -59.265085 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -141.419398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.419398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.481254 (E_RNA) where: Base-Base interactions energy: -83.844 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.190 local terms energy: -57.447853 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -233.066878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.066878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.145804 (E_RNA) where: Base-Base interactions energy: -158.178 where: short stacking energy: -73.763 Base-Backbone interact. energy: 0.116 local terms energy: -75.084166 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -212.125336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.125336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.374153 (E_RNA) where: Base-Base interactions energy: -135.194 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.005 local terms energy: -77.175404 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -217.980271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.980271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.119376 (E_RNA) where: Base-Base interactions energy: -148.646 where: short stacking energy: -55.946 Base-Backbone interact. energy: 1.455 local terms energy: -70.928424 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -211.266129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.266129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.455748 (E_RNA) where: Base-Base interactions energy: -143.692 where: short stacking energy: -62.268 Base-Backbone interact. energy: -0.421 local terms energy: -67.342675 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -180.330752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.330752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.360920 (E_RNA) where: Base-Base interactions energy: -118.016 where: short stacking energy: -47.703 Base-Backbone interact. energy: 2.191 local terms energy: -64.535293 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -172.025203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.025203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.174734 (E_RNA) where: Base-Base interactions energy: -106.553 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.103 local terms energy: -65.518527 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -168.533136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.533136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.067886 (E_RNA) where: Base-Base interactions energy: -102.903 where: short stacking energy: -42.004 Base-Backbone interact. energy: -0.114 local terms energy: -66.050512 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -156.766424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.766424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.350936 (E_RNA) where: Base-Base interactions energy: -99.893 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.178 local terms energy: -57.279351 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -151.935528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.935528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.169646 (E_RNA) where: Base-Base interactions energy: -87.193 where: short stacking energy: -40.176 Base-Backbone interact. energy: -0.217 local terms energy: -64.759225 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -138.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.190866 (E_RNA) where: Base-Base interactions energy: -83.377 where: short stacking energy: -41.338 Base-Backbone interact. energy: -0.296 local terms energy: -55.518312 where: bonds (distance) C4'-P energy: -3.933 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -234.035211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.110689 (E_RNA) where: Base-Base interactions energy: -154.513 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.007 local terms energy: -79.590448 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -220.626595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.626595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.658766 (E_RNA) where: Base-Base interactions energy: -143.686 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.009 local terms energy: -76.964335 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -213.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.113895 (E_RNA) where: Base-Base interactions energy: -143.427 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.597 local terms energy: -69.089914 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -197.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.275965 (E_RNA) where: Base-Base interactions energy: -128.419 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.049 local terms energy: -68.808042 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -164.473778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.473778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.674436 (E_RNA) where: Base-Base interactions energy: -105.157 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.778 local terms energy: -58.739548 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -153.022723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.022723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.030109 (E_RNA) where: Base-Base interactions energy: -85.047 where: short stacking energy: -40.256 Base-Backbone interact. energy: 0.588 local terms energy: -68.571311 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -148.303252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.303252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.320523 (E_RNA) where: Base-Base interactions energy: -88.493 where: short stacking energy: -40.605 Base-Backbone interact. energy: -0.348 local terms energy: -59.480121 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -2.596 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -156.693284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.693284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.733626 (E_RNA) where: Base-Base interactions energy: -89.580 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.087 local terms energy: -67.067477 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -143.537614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.537614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.541764 (E_RNA) where: Base-Base interactions energy: -89.242 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.522 local terms energy: -53.776867 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -143.631255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.631255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.207356 (E_RNA) where: Base-Base interactions energy: -88.280 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.475 local terms energy: -55.451782 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -238.573974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.573974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.656385 (E_RNA) where: Base-Base interactions energy: -156.882 where: short stacking energy: -59.597 Base-Backbone interact. energy: -1.012 local terms energy: -80.762468 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -217.567208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.620142 (E_RNA) where: Base-Base interactions energy: -141.913 where: short stacking energy: -59.263 Base-Backbone interact. energy: 0.168 local terms energy: -75.874890 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -211.802174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.802174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929200 (E_RNA) where: Base-Base interactions energy: -141.147 where: short stacking energy: -58.595 Base-Backbone interact. energy: -0.123 local terms energy: -70.660007 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -168.425060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.425060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.444980 (E_RNA) where: Base-Base interactions energy: -113.415 where: short stacking energy: -51.035 Base-Backbone interact. energy: -0.306 local terms energy: -54.723838 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -178.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.544335 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -46.866 Base-Backbone interact. energy: -0.335 local terms energy: -62.641266 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -156.312633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.312633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.388271 (E_RNA) where: Base-Base interactions energy: -92.608 where: short stacking energy: -46.206 Base-Backbone interact. energy: -0.003 local terms energy: -63.776692 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -146.403929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.403929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.467363 (E_RNA) where: Base-Base interactions energy: -90.917 where: short stacking energy: -40.530 Base-Backbone interact. energy: -0.328 local terms energy: -55.222257 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -145.807796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.807796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.872148 (E_RNA) where: Base-Base interactions energy: -84.902 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.126 local terms energy: -60.844084 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -136.541194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.541194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.586284 (E_RNA) where: Base-Base interactions energy: -72.130 where: short stacking energy: -30.636 Base-Backbone interact. energy: -0.084 local terms energy: -64.372921 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -130.765764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.889163 (E_RNA) where: Base-Base interactions energy: -85.056 where: short stacking energy: -36.184 Base-Backbone interact. energy: -0.062 local terms energy: -45.771366 where: bonds (distance) C4'-P energy: -6.517 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -238.795865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.795865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.795865 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -67.732 Base-Backbone interact. energy: 0.109 local terms energy: -70.579533 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -225.109044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.109044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.165286 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.406 local terms energy: -64.352305 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -215.894060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.894060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.898791 (E_RNA) where: Base-Base interactions energy: -143.800 where: short stacking energy: -61.110 Base-Backbone interact. energy: -0.893 local terms energy: -71.205174 where: bonds (distance) C4'-P energy: -8.594 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -162.191410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.191410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.260616 (E_RNA) where: Base-Base interactions energy: -99.438 where: short stacking energy: -39.586 Base-Backbone interact. energy: 1.771 local terms energy: -64.593449 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -160.868792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.868792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.997901 (E_RNA) where: Base-Base interactions energy: -100.434 where: short stacking energy: -46.701 Base-Backbone interact. energy: 1.536 local terms energy: -62.099766 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -9.951 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -187.123208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.123208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.305163 (E_RNA) where: Base-Base interactions energy: -125.506 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.083 local terms energy: -61.716365 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -158.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.731887 (E_RNA) where: Base-Base interactions energy: -95.459 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.002 local terms energy: -63.270376 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -155.022421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.022421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.022421 (E_RNA) where: Base-Base interactions energy: -89.234 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.105 local terms energy: -65.683459 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -142.227732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.227732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.247297 (E_RNA) where: Base-Base interactions energy: -91.860 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.104 local terms energy: -50.284018 where: bonds (distance) C4'-P energy: -5.929 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -141.283560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.283560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.383172 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.021 local terms energy: -46.794076 where: bonds (distance) C4'-P energy: -6.844 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -226.476355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.476355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.511289 (E_RNA) where: Base-Base interactions energy: -148.584 where: short stacking energy: -68.984 Base-Backbone interact. energy: -0.058 local terms energy: -77.869188 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -232.740761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.740761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.081323 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -65.126 Base-Backbone interact. energy: 0.239 local terms energy: -82.864702 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -222.839719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.839719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.931066 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.091 local terms energy: -72.316512 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -202.246187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.246187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.246187 (E_RNA) where: Base-Base interactions energy: -127.974 where: short stacking energy: -54.402 Base-Backbone interact. energy: -0.058 local terms energy: -74.214667 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -152.835229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.835229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.884899 (E_RNA) where: Base-Base interactions energy: -84.395 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.089 local terms energy: -68.401564 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -170.254344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.254344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.477623 (E_RNA) where: Base-Base interactions energy: -106.977 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.074 local terms energy: -63.426369 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -149.043351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.043351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.803688 (E_RNA) where: Base-Base interactions energy: -94.104 where: short stacking energy: -36.950 Base-Backbone interact. energy: 0.261 local terms energy: -56.960921 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 1.760 (S_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: 49 Temperature: 1.250000 Total energy: -146.196059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.969382 (E_RNA) where: Base-Base interactions energy: -93.617 where: short stacking energy: -43.874 Base-Backbone interact. energy: 2.201 local terms energy: -55.552656 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.773 (S_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: 49 Temperature: 1.300000 Total energy: -163.167857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.167857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.192119 (E_RNA) where: Base-Base interactions energy: -105.693 where: short stacking energy: -46.479 Base-Backbone interact. energy: -0.100 local terms energy: -57.399148 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -129.837195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.837195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.892956 (E_RNA) where: Base-Base interactions energy: -74.896 where: short stacking energy: -34.940 Base-Backbone interact. energy: -0.163 local terms energy: -54.833699 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -225.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.757276 (E_RNA) where: Base-Base interactions energy: -145.836 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.004 local terms energy: -79.916722 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -229.770029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.770029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.833369 (E_RNA) where: Base-Base interactions energy: -150.975 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.003 local terms energy: -78.856093 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -218.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.877017 (E_RNA) where: Base-Base interactions energy: -143.680 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.040 local terms energy: -75.157117 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -216.483016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.483016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.610752 (E_RNA) where: Base-Base interactions energy: -142.901 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.001 local terms energy: -73.708274 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -161.619888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.619888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.678766 (E_RNA) where: Base-Base interactions energy: -90.876 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.298 local terms energy: -70.505263 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -154.386257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.386257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.438140 (E_RNA) where: Base-Base interactions energy: -87.273 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.609 local terms energy: -66.556386 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -149.995766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.995766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.174890 (E_RNA) where: Base-Base interactions energy: -95.663 where: short stacking energy: -42.794 Base-Backbone interact. energy: -0.068 local terms energy: -54.443722 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -143.463051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.463051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.554329 (E_RNA) where: Base-Base interactions energy: -83.118 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.100 local terms energy: -60.336148 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -141.204194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.204194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.433763 (E_RNA) where: Base-Base interactions energy: -93.004 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.773 local terms energy: -47.657162 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -131.773243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.773243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851847 (E_RNA) where: Base-Base interactions energy: -82.959 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.153 local terms energy: -48.739601 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -216.211539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.211539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.217486 (E_RNA) where: Base-Base interactions energy: -141.162 where: short stacking energy: -72.113 Base-Backbone interact. energy: -0.000 local terms energy: -75.055416 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -220.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.752180 (E_RNA) where: Base-Base interactions energy: -147.322 where: short stacking energy: -60.050 Base-Backbone interact. energy: 0.294 local terms energy: -73.723816 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -230.910516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.910516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.134671 (E_RNA) where: Base-Base interactions energy: -151.589 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.003 local terms energy: -79.542901 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -213.487841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.487841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.553064 (E_RNA) where: Base-Base interactions energy: -139.015 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.083 local terms energy: -74.455021 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -166.203660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.203660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.229605 (E_RNA) where: Base-Base interactions energy: -99.351 where: short stacking energy: -41.761 Base-Backbone interact. energy: -0.156 local terms energy: -66.722651 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -150.366866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.366866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.371202 (E_RNA) where: Base-Base interactions energy: -81.175 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.683 local terms energy: -68.513410 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -9.652 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -156.777363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.777363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.872166 (E_RNA) where: Base-Base interactions energy: -87.991 where: short stacking energy: -40.480 Base-Backbone interact. energy: -0.584 local terms energy: -68.296259 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -138.953960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.953960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.077055 (E_RNA) where: Base-Base interactions energy: -85.469 where: short stacking energy: -37.624 Base-Backbone interact. energy: 0.078 local terms energy: -53.686865 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -132.896460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.896460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.446420 (E_RNA) where: Base-Base interactions energy: -76.998 where: short stacking energy: -40.998 Base-Backbone interact. energy: 0.064 local terms energy: -56.512178 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -147.804540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.804540 (E_RNA) where: Base-Base interactions energy: -100.152 where: short stacking energy: -43.947 Base-Backbone interact. energy: 0.443 local terms energy: -48.095546 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 0.900000 Total energy: -227.194117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.194117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305837 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -60.636 Base-Backbone interact. energy: -0.515 local terms energy: -80.607991 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -213.438390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.438390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.619363 (E_RNA) where: Base-Base interactions energy: -138.020 where: short stacking energy: -53.692 Base-Backbone interact. energy: -0.002 local terms energy: -75.596905 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -214.578472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.578472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.691848 (E_RNA) where: Base-Base interactions energy: -143.319 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.013 local terms energy: -71.360226 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -211.372349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.563741 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -63.419 Base-Backbone interact. energy: 0.172 local terms energy: -73.507804 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -164.691095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.691095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.198935 (E_RNA) where: Base-Base interactions energy: -96.782 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.111 local terms energy: -68.306096 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -166.850430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.850430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953575 (E_RNA) where: Base-Base interactions energy: -103.757 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.447 local terms energy: -62.749044 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -151.621400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.621400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.852693 (E_RNA) where: Base-Base interactions energy: -89.887 where: short stacking energy: -29.180 Base-Backbone interact. energy: -0.156 local terms energy: -61.809074 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -149.159117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.159117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.362313 (E_RNA) where: Base-Base interactions energy: -86.660 where: short stacking energy: -41.282 Base-Backbone interact. energy: -0.577 local terms energy: -62.125351 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -149.610250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.610250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.130055 (E_RNA) where: Base-Base interactions energy: -88.542 where: short stacking energy: -41.545 Base-Backbone interact. energy: -0.157 local terms energy: -61.431175 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -134.945180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.945180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.945180 (E_RNA) where: Base-Base interactions energy: -85.586 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.044 local terms energy: -49.315451 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 0.900000 Total energy: -229.213071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267335 (E_RNA) where: Base-Base interactions energy: -151.133 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.020 local terms energy: -78.114241 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -231.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611033 (E_RNA) where: Base-Base interactions energy: -157.328 where: short stacking energy: -65.068 Base-Backbone interact. energy: 1.907 local terms energy: -76.189652 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: -0.000 (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: 53 Temperature: 1.000000 Total energy: -211.402628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.402628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.406989 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.122 local terms energy: -67.606907 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -213.858326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.858326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271388 (E_RNA) where: Base-Base interactions energy: -144.919 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.008 local terms energy: -69.345078 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -157.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.544468 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -48.244 Base-Backbone interact. energy: -0.118 local terms energy: -64.047218 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -159.514182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.514182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.684980 (E_RNA) where: Base-Base interactions energy: -89.567 where: short stacking energy: -40.940 Base-Backbone interact. energy: -1.338 local terms energy: -68.779897 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -151.740836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.740836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.798918 (E_RNA) where: Base-Base interactions energy: -85.329 where: short stacking energy: -37.928 Base-Backbone interact. energy: -0.202 local terms energy: -66.267532 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -137.823316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.823316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.950487 (E_RNA) where: Base-Base interactions energy: -85.838 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.238 local terms energy: -51.874603 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -151.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.262577 (E_RNA) where: Base-Base interactions energy: -96.006 where: short stacking energy: -39.783 Base-Backbone interact. energy: 1.434 local terms energy: -58.690343 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -134.446961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.446961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.485153 (E_RNA) where: Base-Base interactions energy: -75.052 where: short stacking energy: -26.826 Base-Backbone interact. energy: 1.066 local terms energy: -60.498681 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -238.614703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.614703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757384 (E_RNA) where: Base-Base interactions energy: -159.492 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.009 local terms energy: -79.256723 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -220.849210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849354 (E_RNA) where: Base-Base interactions energy: -150.210 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.596 local terms energy: -70.043251 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.000000 Total energy: -215.474290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.474290 (E_RNA) where: Base-Base interactions energy: -143.627 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.026 local terms energy: -71.821985 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -215.670190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.670190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.703993 (E_RNA) where: Base-Base interactions energy: -142.294 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.819 local terms energy: -72.591800 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -155.063714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.063714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.129856 (E_RNA) where: Base-Base interactions energy: -98.327 where: short stacking energy: -40.475 Base-Backbone interact. energy: -0.325 local terms energy: -56.477766 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -174.483703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.483703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.815817 (E_RNA) where: Base-Base interactions energy: -106.838 where: short stacking energy: -48.623 Base-Backbone interact. energy: 0.765 local terms energy: -68.742728 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -148.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.608211 (E_RNA) where: Base-Base interactions energy: -89.997 where: short stacking energy: -39.506 Base-Backbone interact. energy: 0.200 local terms energy: -58.811035 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -136.879422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.879422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.879422 (E_RNA) where: Base-Base interactions energy: -83.762 where: short stacking energy: -36.468 Base-Backbone interact. energy: 0.881 local terms energy: -53.997940 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -141.833626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.833626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.062122 (E_RNA) where: Base-Base interactions energy: -82.553 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.048 local terms energy: -59.461069 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -140.563979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.563979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.563979 (E_RNA) where: Base-Base interactions energy: -83.551 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.014 local terms energy: -56.998605 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -2.006 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: -0.000 (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: 55 Temperature: 0.900000 Total energy: -236.519579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.519579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.520268 (E_RNA) where: Base-Base interactions energy: -160.761 where: short stacking energy: -61.321 Base-Backbone interact. energy: -0.792 local terms energy: -74.966853 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -222.981091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.981091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.057976 (E_RNA) where: Base-Base interactions energy: -153.766 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.819 local terms energy: -68.472555 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -223.899348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.899348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.899348 (E_RNA) where: Base-Base interactions energy: -158.964 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.166 local terms energy: -64.769194 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -218.733494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.733494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.956262 (E_RNA) where: Base-Base interactions energy: -142.249 where: short stacking energy: -58.666 Base-Backbone interact. energy: -0.037 local terms energy: -76.670775 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -169.624617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.624617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.653000 (E_RNA) where: Base-Base interactions energy: -103.280 where: short stacking energy: -53.523 Base-Backbone interact. energy: 0.106 local terms energy: -66.479080 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -156.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.913751 (E_RNA) where: Base-Base interactions energy: -93.506 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.037 local terms energy: -65.370926 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -155.848434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.848434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.027868 (E_RNA) where: Base-Base interactions energy: -97.153 where: short stacking energy: -43.700 Base-Backbone interact. energy: -1.884 local terms energy: -56.991068 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -147.007068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.007068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.191192 (E_RNA) where: Base-Base interactions energy: -85.755 where: short stacking energy: -39.878 Base-Backbone interact. energy: -0.187 local terms energy: -61.249208 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -132.396630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.396630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.691688 (E_RNA) where: Base-Base interactions energy: -80.681 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.056 local terms energy: -51.954830 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -132.748840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.748840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.802645 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.012 local terms energy: -60.640604 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -237.826022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.826022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912335 (E_RNA) where: Base-Base interactions energy: -163.508 where: short stacking energy: -62.355 Base-Backbone interact. energy: -0.018 local terms energy: -74.386190 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -229.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.841920 (E_RNA) where: Base-Base interactions energy: -159.393 where: short stacking energy: -57.665 Base-Backbone interact. energy: -0.008 local terms energy: -70.441368 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -223.538509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.538509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.562979 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -59.914 Base-Backbone interact. energy: 0.256 local terms energy: -76.155047 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -210.704287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.704287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.711342 (E_RNA) where: Base-Base interactions energy: -132.985 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.242 local terms energy: -77.484361 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -155.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.044224 (E_RNA) where: Base-Base interactions energy: -86.614 where: short stacking energy: -37.977 Base-Backbone interact. energy: -0.404 local terms energy: -68.025700 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -153.447983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.447983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.447983 (E_RNA) where: Base-Base interactions energy: -87.892 where: short stacking energy: -34.849 Base-Backbone interact. energy: -0.210 local terms energy: -65.345717 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: -0.000 (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: 56 Temperature: 1.200000 Total energy: -150.836968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.836968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.881129 (E_RNA) where: Base-Base interactions energy: -90.077 where: short stacking energy: -33.672 Base-Backbone interact. energy: 0.779 local terms energy: -61.583108 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -138.755909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.755909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.303046 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -37.816 Base-Backbone interact. energy: -0.115 local terms energy: -64.030331 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -137.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.996903 (E_RNA) where: Base-Base interactions energy: -80.596 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.451 local terms energy: -56.949755 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -0.779 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -130.271097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.271097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.407023 (E_RNA) where: Base-Base interactions energy: -72.149 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.097 local terms energy: -58.160972 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -234.708895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.708895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.763463 (E_RNA) where: Base-Base interactions energy: -159.310 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.023 local terms energy: -75.430403 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -224.232725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.232725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251365 (E_RNA) where: Base-Base interactions energy: -152.632 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.002 local terms energy: -71.618014 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -218.768493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.768493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.818886 (E_RNA) where: Base-Base interactions energy: -139.505 where: short stacking energy: -64.046 Base-Backbone interact. energy: -0.203 local terms energy: -79.111528 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -198.181493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181493 (E_RNA) where: Base-Base interactions energy: -121.832 where: short stacking energy: -56.565 Base-Backbone interact. energy: -0.043 local terms energy: -76.306175 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -199.611634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.611634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.966803 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.193 local terms energy: -73.005731 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -149.537717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.537717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.726372 (E_RNA) where: Base-Base interactions energy: -90.799 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.045 local terms energy: -58.882212 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -150.298650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.553594 (E_RNA) where: Base-Base interactions energy: -88.370 where: short stacking energy: -41.549 Base-Backbone interact. energy: -0.154 local terms energy: -62.029740 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -7.401 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -159.005809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.005809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.012952 (E_RNA) where: Base-Base interactions energy: -99.156 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.117 local terms energy: -59.740172 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -136.776917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.776917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.796810 (E_RNA) where: Base-Base interactions energy: -84.939 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.090 local terms energy: -51.767422 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -137.515805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.554196 (E_RNA) where: Base-Base interactions energy: -97.571 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.207 local terms energy: -39.775621 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -8.829 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -222.592354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.592354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768705 (E_RNA) where: Base-Base interactions energy: -147.636 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.002 local terms energy: -75.130224 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -232.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.437051 (E_RNA) where: Base-Base interactions energy: -154.239 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.111 local terms energy: -78.086987 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -201.406480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.406480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.631815 (E_RNA) where: Base-Base interactions energy: -129.381 where: short stacking energy: -46.822 Base-Backbone interact. energy: -0.133 local terms energy: -72.118546 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -222.860808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.860808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.158440 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.337 local terms energy: -70.818190 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -204.637569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.688638 (E_RNA) where: Base-Base interactions energy: -136.552 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.179 local terms energy: -67.957816 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -165.604253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.604253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.982155 (E_RNA) where: Base-Base interactions energy: -101.467 where: short stacking energy: -51.332 Base-Backbone interact. energy: -0.118 local terms energy: -64.397503 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -144.235930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.235930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.301308 (E_RNA) where: Base-Base interactions energy: -84.823 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.016 local terms energy: -59.462237 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -143.416309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.416309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.068157 (E_RNA) where: Base-Base interactions energy: -80.579 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.339 local terms energy: -63.150435 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -140.415231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.415231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.415231 (E_RNA) where: Base-Base interactions energy: -84.971 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.011 local terms energy: -55.433049 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -143.645771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.645771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.877669 (E_RNA) where: Base-Base interactions energy: -90.625 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.352 local terms energy: -52.900664 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -234.203417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.203417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.203417 (E_RNA) where: Base-Base interactions energy: -155.593 where: short stacking energy: -62.136 Base-Backbone interact. energy: 0.727 local terms energy: -79.337213 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -204.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.684286 (E_RNA) where: Base-Base interactions energy: -136.280 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.117 local terms energy: -68.287825 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -222.509811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.509811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.717516 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -58.904 Base-Backbone interact. energy: -0.080 local terms energy: -77.204159 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -212.256189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.256189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.497005 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.093 local terms energy: -70.872125 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -203.685100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.685100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.743709 (E_RNA) where: Base-Base interactions energy: -136.754 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.004 local terms energy: -66.986366 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -155.947541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.951546 (E_RNA) where: Base-Base interactions energy: -99.242 where: short stacking energy: -52.969 Base-Backbone interact. energy: -0.005 local terms energy: -56.704851 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -160.132881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.132881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.153592 (E_RNA) where: Base-Base interactions energy: -97.669 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.817 local terms energy: -61.667296 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -149.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.605666 (E_RNA) where: Base-Base interactions energy: -82.538 where: short stacking energy: -39.977 Base-Backbone interact. energy: -0.567 local terms energy: -66.500563 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -147.442389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.442389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.483379 (E_RNA) where: Base-Base interactions energy: -96.292 where: short stacking energy: -48.735 Base-Backbone interact. energy: 0.102 local terms energy: -51.293355 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -126.188133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.585555 (E_RNA) where: Base-Base interactions energy: -69.689 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.150 local terms energy: -57.745975 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -234.886920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.886920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.912200 (E_RNA) where: Base-Base interactions energy: -162.574 where: short stacking energy: -69.084 Base-Backbone interact. energy: 0.458 local terms energy: -72.796256 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -209.649380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.649380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.698136 (E_RNA) where: Base-Base interactions energy: -139.260 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.023 local terms energy: -70.415059 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -216.021969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.021969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.123045 (E_RNA) where: Base-Base interactions energy: -140.301 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.170 local terms energy: -75.651987 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -207.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.218032 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.060 local terms energy: -67.625918 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -191.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.354064 (E_RNA) where: Base-Base interactions energy: -130.928 where: short stacking energy: -59.900 Base-Backbone interact. energy: -0.004 local terms energy: -60.422113 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -10.037 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -148.230083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.230083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.337554 (E_RNA) where: Base-Base interactions energy: -84.958 where: short stacking energy: -42.990 Base-Backbone interact. energy: 0.173 local terms energy: -63.552148 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -183.266134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.266134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.275773 (E_RNA) where: Base-Base interactions energy: -116.332 where: short stacking energy: -50.358 Base-Backbone interact. energy: -0.329 local terms energy: -66.614321 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -159.158801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.158801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.416091 (E_RNA) where: Base-Base interactions energy: -95.734 where: short stacking energy: -46.461 Base-Backbone interact. energy: -1.248 local terms energy: -62.433667 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -132.481198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.481198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.796788 (E_RNA) where: Base-Base interactions energy: -72.396 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.155 local terms energy: -60.245709 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -110.265826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.265826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.335545 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.045 local terms energy: -43.053746 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -238.196894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.196894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.196894 (E_RNA) where: Base-Base interactions energy: -164.896 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.064 local terms energy: -73.237002 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -237.060199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.060199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.062554 (E_RNA) where: Base-Base interactions energy: -154.298 where: short stacking energy: -67.085 Base-Backbone interact. energy: -0.000 local terms energy: -82.764737 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -206.546222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.546222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.546222 (E_RNA) where: Base-Base interactions energy: -129.586 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.125 local terms energy: -76.835441 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -202.579926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.579926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.609163 (E_RNA) where: Base-Base interactions energy: -137.791 where: short stacking energy: -59.457 Base-Backbone interact. energy: 0.317 local terms energy: -65.134581 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -205.258837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.258837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.480498 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.287 local terms energy: -63.057960 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -164.767394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.767394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.045964 (E_RNA) where: Base-Base interactions energy: -95.153 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.177 local terms energy: -69.715528 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -145.216642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.216642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.500408 (E_RNA) where: Base-Base interactions energy: -86.663 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.004 local terms energy: -58.833420 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -148.836773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.836773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.877482 (E_RNA) where: Base-Base interactions energy: -95.450 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.128 local terms energy: -53.299085 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -135.575167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.575167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.821489 (E_RNA) where: Base-Base interactions energy: -71.587 where: short stacking energy: -35.597 Base-Backbone interact. energy: -0.138 local terms energy: -64.096644 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -135.320433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.320433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.526461 (E_RNA) where: Base-Base interactions energy: -76.895 where: short stacking energy: -35.082 Base-Backbone interact. energy: 1.740 local terms energy: -60.371098 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -237.686332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.686332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.686332 (E_RNA) where: Base-Base interactions energy: -163.190 where: short stacking energy: -69.835 Base-Backbone interact. energy: -0.187 local terms energy: -74.309371 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -233.952386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.952386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.979670 (E_RNA) where: Base-Base interactions energy: -154.182 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.228 local terms energy: -79.569762 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -224.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.541547 (E_RNA) where: Base-Base interactions energy: -148.234 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.007 local terms energy: -76.301240 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -199.225942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.225942 (E_RNA) where: Base-Base interactions energy: -132.596 where: short stacking energy: -60.742 Base-Backbone interact. energy: -1.035 local terms energy: -65.594865 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.100000 Total energy: -212.198132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.198132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302334 (E_RNA) where: Base-Base interactions energy: -143.392 where: short stacking energy: -54.030 Base-Backbone interact. energy: -0.013 local terms energy: -68.896788 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -154.491166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.491166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.601666 (E_RNA) where: Base-Base interactions energy: -90.847 where: short stacking energy: -49.245 Base-Backbone interact. energy: -0.004 local terms energy: -63.750879 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -8.074 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -159.750778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.750778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.587176 (E_RNA) where: Base-Base interactions energy: -94.195 where: short stacking energy: -46.210 Base-Backbone interact. energy: -0.292 local terms energy: -66.100010 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.836 (S_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: 62 Temperature: 1.250000 Total energy: -151.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.820382 (E_RNA) where: Base-Base interactions energy: -96.964 where: short stacking energy: -31.223 Base-Backbone interact. energy: -0.156 local terms energy: -54.701173 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -143.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.644496 (E_RNA) where: Base-Base interactions energy: -90.655 where: short stacking energy: -31.046 Base-Backbone interact. energy: -0.200 local terms energy: -52.789309 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -6.541 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -133.587327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.587327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.621308 (E_RNA) where: Base-Base interactions energy: -82.856 where: short stacking energy: -39.770 Base-Backbone interact. energy: -0.081 local terms energy: -50.684080 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -232.692989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.760288 (E_RNA) where: Base-Base interactions energy: -158.981 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.004 local terms energy: -73.775776 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -234.533340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.533340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614257 (E_RNA) where: Base-Base interactions energy: -157.832 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.468 local terms energy: -76.313886 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -211.316928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.316928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.379079 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -54.515 Base-Backbone interact. energy: -0.102 local terms energy: -68.821753 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -210.667009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683848 (E_RNA) where: Base-Base interactions energy: -141.890 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.003 local terms energy: -68.790567 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -179.819298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.819298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.266274 (E_RNA) where: Base-Base interactions energy: -116.700 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.145 local terms energy: -63.421644 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -165.746426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.746426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.984029 (E_RNA) where: Base-Base interactions energy: -99.108 where: short stacking energy: -45.905 Base-Backbone interact. energy: 1.069 local terms energy: -67.944124 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -158.882028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.882028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.416885 (E_RNA) where: Base-Base interactions energy: -88.478 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.488 local terms energy: -70.451535 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -146.910580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.910580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.946219 (E_RNA) where: Base-Base interactions energy: -89.786 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.171 local terms energy: -56.988866 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -150.822371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.822371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.116862 (E_RNA) where: Base-Base interactions energy: -88.660 where: short stacking energy: -38.740 Base-Backbone interact. energy: 0.404 local terms energy: -62.860814 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -137.813428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.813428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.921536 (E_RNA) where: Base-Base interactions energy: -74.703 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.103 local terms energy: -63.115822 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -232.312526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.312526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.378689 (E_RNA) where: Base-Base interactions energy: -153.688 where: short stacking energy: -52.166 Base-Backbone interact. energy: -0.058 local terms energy: -78.632625 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -225.971434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.971434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.161225 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.626 local terms energy: -73.742330 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -217.953449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.953449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.995627 (E_RNA) where: Base-Base interactions energy: -154.540 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.566 local terms energy: -62.889454 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -1.443 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -218.604525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.604525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.604525 (E_RNA) where: Base-Base interactions energy: -150.695 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.638 local terms energy: -67.271068 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -173.472825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.472825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.020924 (E_RNA) where: Base-Base interactions energy: -108.253 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.183 local terms energy: -65.584333 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -156.321445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.321445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.420757 (E_RNA) where: Base-Base interactions energy: -97.263 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.147 local terms energy: -59.010355 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -143.876811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.876811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.364531 (E_RNA) where: Base-Base interactions energy: -86.361 where: short stacking energy: -36.720 Base-Backbone interact. energy: 1.903 local terms energy: -59.905796 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -150.457636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.457636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.599775 (E_RNA) where: Base-Base interactions energy: -88.503 where: short stacking energy: -42.700 Base-Backbone interact. energy: 0.219 local terms energy: -62.315878 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -148.773031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.773031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.819561 (E_RNA) where: Base-Base interactions energy: -94.763 where: short stacking energy: -33.632 Base-Backbone interact. energy: 0.227 local terms energy: -54.283241 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -138.445062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.445062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.621304 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -34.113 Base-Backbone interact. energy: -0.793 local terms energy: -57.989786 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -229.693650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.871709 (E_RNA) where: Base-Base interactions energy: -150.181 where: short stacking energy: -56.672 Base-Backbone interact. energy: -0.004 local terms energy: -79.686939 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -218.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.628298 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.032 local terms energy: -68.627640 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -218.501564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.555968 (E_RNA) where: Base-Base interactions energy: -135.505 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.666 local terms energy: -82.385706 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -208.120881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.120881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.170289 (E_RNA) where: Base-Base interactions energy: -139.133 where: short stacking energy: -63.017 Base-Backbone interact. energy: 0.175 local terms energy: -69.212463 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -169.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.045251 (E_RNA) where: Base-Base interactions energy: -108.655 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.328 local terms energy: -60.062484 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -161.442662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.442662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.839296 (E_RNA) where: Base-Base interactions energy: -98.032 where: short stacking energy: -43.005 Base-Backbone interact. energy: -0.329 local terms energy: -63.478698 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -148.012111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.012111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.206692 (E_RNA) where: Base-Base interactions energy: -89.209 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.246 local terms energy: -58.752063 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -150.329121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.329121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.382520 (E_RNA) where: Base-Base interactions energy: -87.465 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.017 local terms energy: -62.900095 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -135.228023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.228023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.409462 (E_RNA) where: Base-Base interactions energy: -79.148 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.657 local terms energy: -55.604102 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -130.991800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.991800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.091369 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -34.779 Base-Backbone interact. energy: -0.376 local terms energy: -54.753016 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -226.593451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.593451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.601690 (E_RNA) where: Base-Base interactions energy: -153.491 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.094 local terms energy: -73.017064 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -229.207555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.207555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.444632 (E_RNA) where: Base-Base interactions energy: -151.853 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.187 local terms energy: -77.404781 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -210.099460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.099460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.704042 (E_RNA) where: Base-Base interactions energy: -137.018 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.395 local terms energy: -73.290203 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -208.772794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.772794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.852494 (E_RNA) where: Base-Base interactions energy: -143.363 where: short stacking energy: -58.641 Base-Backbone interact. energy: 3.684 local terms energy: -69.173562 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -169.309162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.309162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.587417 (E_RNA) where: Base-Base interactions energy: -104.963 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.104 local terms energy: -64.520551 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -158.464640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.464640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.810584 (E_RNA) where: Base-Base interactions energy: -96.735 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.980 local terms energy: -61.095701 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -149.893950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.893950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.207959 (E_RNA) where: Base-Base interactions energy: -89.758 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.925 local terms energy: -59.524932 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -151.146096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.146096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.146096 (E_RNA) where: Base-Base interactions energy: -91.957 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.469 local terms energy: -58.720226 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -146.563469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.563469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.622962 (E_RNA) where: Base-Base interactions energy: -92.395 where: short stacking energy: -41.945 Base-Backbone interact. energy: -0.205 local terms energy: -54.023492 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -132.306291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.306291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.469540 (E_RNA) where: Base-Base interactions energy: -73.390 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.524 local terms energy: -58.556203 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -237.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.277856 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -64.026 Base-Backbone interact. energy: 0.178 local terms energy: -78.054413 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -226.243194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.243194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.689841 (E_RNA) where: Base-Base interactions energy: -143.723 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.183 local terms energy: -82.784374 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -217.999491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999491 (E_RNA) where: Base-Base interactions energy: -153.345 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.181 local terms energy: -64.474239 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -219.076729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.076729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.076729 (E_RNA) where: Base-Base interactions energy: -157.137 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.024 local terms energy: -61.916293 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -159.166644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.166644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.222603 (E_RNA) where: Base-Base interactions energy: -96.663 where: short stacking energy: -47.176 Base-Backbone interact. energy: 3.882 local terms energy: -66.441742 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -147.155649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.155649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.305779 (E_RNA) where: Base-Base interactions energy: -82.681 where: short stacking energy: -36.775 Base-Backbone interact. energy: -0.217 local terms energy: -64.406978 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -165.769350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.769350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.785096 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -45.018 Base-Backbone interact. energy: 0.149 local terms energy: -60.486510 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -184.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.656870 (E_RNA) where: Base-Base interactions energy: -125.557 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.036 local terms energy: -59.064046 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -153.064681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.064681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.151472 (E_RNA) where: Base-Base interactions energy: -88.636 where: short stacking energy: -43.039 Base-Backbone interact. energy: -0.213 local terms energy: -64.301821 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -134.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.176098 (E_RNA) where: Base-Base interactions energy: -75.493 where: short stacking energy: -26.005 Base-Backbone interact. energy: 0.493 local terms energy: -59.175645 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -233.976584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.156379 (E_RNA) where: Base-Base interactions energy: -160.312 where: short stacking energy: -61.499 Base-Backbone interact. energy: -0.418 local terms energy: -73.426120 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -223.174439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.174439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.228307 (E_RNA) where: Base-Base interactions energy: -147.480 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.003 local terms energy: -75.745096 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -225.307445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309980 (E_RNA) where: Base-Base interactions energy: -155.104 where: short stacking energy: -64.017 Base-Backbone interact. energy: 0.774 local terms energy: -70.979844 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -214.048086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.198573 (E_RNA) where: Base-Base interactions energy: -145.524 where: short stacking energy: -61.304 Base-Backbone interact. energy: 0.334 local terms energy: -69.008644 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -154.628555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.628555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.674956 (E_RNA) where: Base-Base interactions energy: -91.925 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.147 local terms energy: -62.603718 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -147.426038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.426038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.541007 (E_RNA) where: Base-Base interactions energy: -96.685 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.112 local terms energy: -50.744096 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -9.269 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -191.404744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.415376 (E_RNA) where: Base-Base interactions energy: -121.360 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.274 local terms energy: -69.782016 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -144.744962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.744962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.769857 (E_RNA) where: Base-Base interactions energy: -91.074 where: short stacking energy: -39.335 Base-Backbone interact. energy: 1.005 local terms energy: -54.700658 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -140.903274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.903274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.943630 (E_RNA) where: Base-Base interactions energy: -85.818 where: short stacking energy: -45.023 Base-Backbone interact. energy: -0.074 local terms energy: -55.052094 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -128.644096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.644096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.891175 (E_RNA) where: Base-Base interactions energy: -79.877 where: short stacking energy: -34.079 Base-Backbone interact. energy: -0.004 local terms energy: -49.009909 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -232.390436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.390436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.415973 (E_RNA) where: Base-Base interactions energy: -152.869 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.217 local terms energy: -79.329810 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -228.815106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.815106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.904041 (E_RNA) where: Base-Base interactions energy: -152.478 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.052 local terms energy: -76.374742 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -216.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.982235 (E_RNA) where: Base-Base interactions energy: -150.661 where: short stacking energy: -56.862 Base-Backbone interact. energy: -0.084 local terms energy: -66.236954 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -198.009461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.009461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.133415 (E_RNA) where: Base-Base interactions energy: -122.353 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.113 local terms energy: -75.667559 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -158.376089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.531470 (E_RNA) where: Base-Base interactions energy: -104.786 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.343 local terms energy: -53.402654 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -1.355 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -199.548936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.548936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.568923 (E_RNA) where: Base-Base interactions energy: -127.144 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.120 local terms energy: -72.305216 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -154.057795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.057795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.063335 (E_RNA) where: Base-Base interactions energy: -96.639 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.267 local terms energy: -57.156683 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -166.087261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.087261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.183336 (E_RNA) where: Base-Base interactions energy: -96.979 where: short stacking energy: -46.091 Base-Backbone interact. energy: -0.018 local terms energy: -69.186448 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -142.366640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.366640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.518915 (E_RNA) where: Base-Base interactions energy: -90.576 where: short stacking energy: -43.560 Base-Backbone interact. energy: -0.246 local terms energy: -51.696565 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -135.444742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.444742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.453157 (E_RNA) where: Base-Base interactions energy: -92.279 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.271 local terms energy: -42.903952 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -232.491712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.491712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558726 (E_RNA) where: Base-Base interactions energy: -156.695 where: short stacking energy: -64.329 Base-Backbone interact. energy: -0.003 local terms energy: -75.860855 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -219.757338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.757338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.788774 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -63.638 Base-Backbone interact. energy: 0.183 local terms energy: -71.680129 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -221.014781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.014781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.066136 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.098 local terms energy: -79.168116 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -172.873849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.873849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.006426 (E_RNA) where: Base-Base interactions energy: -100.542 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.097 local terms energy: -72.367886 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -196.880227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.880227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.909533 (E_RNA) where: Base-Base interactions energy: -130.024 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.104 local terms energy: -66.781482 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -172.913303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325753 (E_RNA) where: Base-Base interactions energy: -103.411 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.002 local terms energy: -69.911822 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -158.843275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.904457 (E_RNA) where: Base-Base interactions energy: -96.192 where: short stacking energy: -45.658 Base-Backbone interact. energy: 0.130 local terms energy: -62.843143 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -163.220018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.220018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.568926 (E_RNA) where: Base-Base interactions energy: -100.858 where: short stacking energy: -52.408 Base-Backbone interact. energy: -0.150 local terms energy: -62.561312 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -150.460546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.460546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.875399 (E_RNA) where: Base-Base interactions energy: -84.801 where: short stacking energy: -43.512 Base-Backbone interact. energy: 0.101 local terms energy: -66.175527 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -133.514955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.514955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.744556 (E_RNA) where: Base-Base interactions energy: -74.620 where: short stacking energy: -34.045 Base-Backbone interact. energy: -0.246 local terms energy: -60.878063 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -220.522487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.522487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.637109 (E_RNA) where: Base-Base interactions energy: -150.773 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.049 local terms energy: -69.814593 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -226.121176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.121176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148462 (E_RNA) where: Base-Base interactions energy: -145.588 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.292 local terms energy: -80.268100 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -217.252287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.359229 (E_RNA) where: Base-Base interactions energy: -140.834 where: short stacking energy: -59.860 Base-Backbone interact. energy: -0.041 local terms energy: -76.484356 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -203.027235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.027235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.051039 (E_RNA) where: Base-Base interactions energy: -135.767 where: short stacking energy: -58.745 Base-Backbone interact. energy: -0.330 local terms energy: -66.953893 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -172.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.209638 (E_RNA) where: Base-Base interactions energy: -108.154 where: short stacking energy: -39.913 Base-Backbone interact. energy: -0.112 local terms energy: -63.943443 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -159.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.130112 (E_RNA) where: Base-Base interactions energy: -102.495 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.331 local terms energy: -56.303721 where: bonds (distance) C4'-P energy: -7.324 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -160.094959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.094959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.140235 (E_RNA) where: Base-Base interactions energy: -100.418 where: short stacking energy: -38.826 Base-Backbone interact. energy: 1.422 local terms energy: -61.144399 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -147.007018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.007018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.156224 (E_RNA) where: Base-Base interactions energy: -91.223 where: short stacking energy: -43.367 Base-Backbone interact. energy: -0.223 local terms energy: -55.710263 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -2.816 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -140.512890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.512890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.662901 (E_RNA) where: Base-Base interactions energy: -81.570 where: short stacking energy: -35.545 Base-Backbone interact. energy: -0.612 local terms energy: -58.480557 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -124.683727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.683727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.683727 (E_RNA) where: Base-Base interactions energy: -77.471 where: short stacking energy: -31.806 Base-Backbone interact. energy: 1.529 local terms energy: -48.741820 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -223.559606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.559606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.559772 (E_RNA) where: Base-Base interactions energy: -149.002 where: short stacking energy: -62.028 Base-Backbone interact. energy: -1.292 local terms energy: -73.266054 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -224.075125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.075125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.150443 (E_RNA) where: Base-Base interactions energy: -157.967 where: short stacking energy: -61.991 Base-Backbone interact. energy: -0.373 local terms energy: -65.810119 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -205.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.622834 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.002 local terms energy: -60.217091 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.050000 Total energy: -209.450573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.450573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.530701 (E_RNA) where: Base-Base interactions energy: -139.957 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.180 local terms energy: -69.393981 where: bonds (distance) C4'-P energy: -7.239 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -197.851368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.851368 (E_RNA) where: Base-Base interactions energy: -134.004 where: short stacking energy: -57.578 Base-Backbone interact. energy: -0.112 local terms energy: -63.734713 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.150000 Total energy: -163.239808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.239808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.404069 (E_RNA) where: Base-Base interactions energy: -95.790 where: short stacking energy: -54.175 Base-Backbone interact. energy: -0.006 local terms energy: -67.607806 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -150.961776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.961776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.970427 (E_RNA) where: Base-Base interactions energy: -91.803 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.269 local terms energy: -58.898798 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -140.629127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.629127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.640688 (E_RNA) where: Base-Base interactions energy: -82.169 where: short stacking energy: -39.002 Base-Backbone interact. energy: 0.227 local terms energy: -58.698254 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -140.696991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.696991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.797871 (E_RNA) where: Base-Base interactions energy: -83.009 where: short stacking energy: -41.555 Base-Backbone interact. energy: -0.268 local terms energy: -57.521537 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -127.894135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.894135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.894135 (E_RNA) where: Base-Base interactions energy: -74.407 where: short stacking energy: -32.438 Base-Backbone interact. energy: -0.139 local terms energy: -53.348502 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -8.198 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 0.900000 Total energy: -234.358714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.358714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.516195 (E_RNA) where: Base-Base interactions energy: -150.796 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.067 local terms energy: -83.654061 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -214.185595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.185595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.280123 (E_RNA) where: Base-Base interactions energy: -136.735 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.003 local terms energy: -77.542069 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -224.572638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.572638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572638 (E_RNA) where: Base-Base interactions energy: -157.166 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.190 local terms energy: -67.216423 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -215.094999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.094999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.154510 (E_RNA) where: Base-Base interactions energy: -151.224 where: short stacking energy: -57.418 Base-Backbone interact. energy: 0.488 local terms energy: -64.418613 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -229.639332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.639332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.687638 (E_RNA) where: Base-Base interactions energy: -149.387 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.171 local terms energy: -80.128921 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -158.802622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.802622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.938038 (E_RNA) where: Base-Base interactions energy: -89.755 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.899 local terms energy: -68.284143 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -149.597770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.597770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.930143 (E_RNA) where: Base-Base interactions energy: -85.359 where: short stacking energy: -39.073 Base-Backbone interact. energy: -0.032 local terms energy: -64.539412 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -141.192504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.192504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.330665 (E_RNA) where: Base-Base interactions energy: -77.244 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.002 local terms energy: -64.084650 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -137.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.596233 (E_RNA) where: Base-Base interactions energy: -75.622 where: short stacking energy: -36.869 Base-Backbone interact. energy: -0.474 local terms energy: -61.500368 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -131.279508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.279508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.310116 (E_RNA) where: Base-Base interactions energy: -70.909 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.049 local terms energy: -60.352702 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -233.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284175 (E_RNA) where: Base-Base interactions energy: -153.588 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.069 local terms energy: -79.627698 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -224.273130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.273130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.490514 (E_RNA) where: Base-Base interactions energy: -150.080 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.294 local terms energy: -74.115896 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -210.059424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.059424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.061330 (E_RNA) where: Base-Base interactions energy: -133.013 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.096 local terms energy: -76.952573 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -215.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.646151 (E_RNA) where: Base-Base interactions energy: -145.654 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.110 local terms energy: -69.882234 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -224.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.735969 (E_RNA) where: Base-Base interactions energy: -158.402 where: short stacking energy: -62.748 Base-Backbone interact. energy: -0.291 local terms energy: -66.042640 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -156.209062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.209062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.327075 (E_RNA) where: Base-Base interactions energy: -89.439 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.677 local terms energy: -66.210432 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -140.934424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.934424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.089120 (E_RNA) where: Base-Base interactions energy: -76.264 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.002 local terms energy: -64.823242 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -141.929967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.929967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.975370 (E_RNA) where: Base-Base interactions energy: -89.097 where: short stacking energy: -42.362 Base-Backbone interact. energy: -0.631 local terms energy: -52.247839 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -3.296 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -122.836222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.836222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.938461 (E_RNA) where: Base-Base interactions energy: -66.584 where: short stacking energy: -24.933 Base-Backbone interact. energy: -0.907 local terms energy: -55.447668 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -137.259442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.259442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.367156 (E_RNA) where: Base-Base interactions energy: -73.873 where: short stacking energy: -35.659 Base-Backbone interact. energy: 0.510 local terms energy: -64.004267 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -231.693021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.703828 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -65.414 Base-Backbone interact. energy: 0.698 local terms energy: -77.641800 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -224.669095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.669095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.774451 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -57.106 Base-Backbone interact. energy: -0.368 local terms energy: -69.541337 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -223.532231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.532231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.536380 (E_RNA) where: Base-Base interactions energy: -152.501 where: short stacking energy: -62.199 Base-Backbone interact. energy: 2.527 local terms energy: -73.562275 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -217.289140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.289140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.289140 (E_RNA) where: Base-Base interactions energy: -144.478 where: short stacking energy: -53.354 Base-Backbone interact. energy: -0.088 local terms energy: -72.723481 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: -0.000 (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: 75 Temperature: 1.100000 Total energy: -209.668258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.668258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.885908 (E_RNA) where: Base-Base interactions energy: -133.945 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.004 local terms energy: -75.937528 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -153.608330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.608330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.048089 (E_RNA) where: Base-Base interactions energy: -90.741 where: short stacking energy: -39.992 Base-Backbone interact. energy: -1.046 local terms energy: -62.260825 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -156.846723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.846723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.854386 (E_RNA) where: Base-Base interactions energy: -92.323 where: short stacking energy: -41.637 Base-Backbone interact. energy: -1.713 local terms energy: -62.818937 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -142.479078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.479078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.479078 (E_RNA) where: Base-Base interactions energy: -86.066 where: short stacking energy: -32.468 Base-Backbone interact. energy: 0.122 local terms energy: -56.534494 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.300000 Total energy: -139.210378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.210378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.373665 (E_RNA) where: Base-Base interactions energy: -78.138 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.188 local terms energy: -61.047362 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -132.864148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.864148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089804 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -34.631 Base-Backbone interact. energy: -0.029 local terms energy: -61.065432 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -223.322632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.322632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.322632 (E_RNA) where: Base-Base interactions energy: -148.000 where: short stacking energy: -53.634 Base-Backbone interact. energy: 1.687 local terms energy: -77.009696 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -227.347478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.347478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.372991 (E_RNA) where: Base-Base interactions energy: -153.582 where: short stacking energy: -67.253 Base-Backbone interact. energy: 0.829 local terms energy: -74.619564 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -227.674190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.715176 (E_RNA) where: Base-Base interactions energy: -150.195 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.100 local terms energy: -77.419708 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -221.424001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.424001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.752496 (E_RNA) where: Base-Base interactions energy: -150.219 where: short stacking energy: -66.311 Base-Backbone interact. energy: 1.661 local terms energy: -73.194840 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -203.725456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.725456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.793808 (E_RNA) where: Base-Base interactions energy: -131.436 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.118 local terms energy: -72.239249 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -175.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.493961 (E_RNA) where: Base-Base interactions energy: -108.396 where: short stacking energy: -45.741 Base-Backbone interact. energy: -0.583 local terms energy: -66.515343 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -150.442996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.442996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.571559 (E_RNA) where: Base-Base interactions energy: -79.827 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.321 local terms energy: -70.423127 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -151.903922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.903922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.903922 (E_RNA) where: Base-Base interactions energy: -85.134 where: short stacking energy: -34.326 Base-Backbone interact. energy: -0.104 local terms energy: -66.665725 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.300000 Total energy: -135.139001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.139001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.337327 (E_RNA) where: Base-Base interactions energy: -78.232 where: short stacking energy: -32.991 Base-Backbone interact. energy: 0.704 local terms energy: -57.810047 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -137.538798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.538798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.538798 (E_RNA) where: Base-Base interactions energy: -85.875 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.163 local terms energy: -51.500630 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -216.859924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.859924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.909815 (E_RNA) where: Base-Base interactions energy: -143.449 where: short stacking energy: -64.102 Base-Backbone interact. energy: -0.993 local terms energy: -72.467658 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -225.382171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.382171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.534972 (E_RNA) where: Base-Base interactions energy: -155.120 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.022 local terms energy: -70.392795 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -218.481453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.481453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.516812 (E_RNA) where: Base-Base interactions energy: -137.378 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.217 local terms energy: -80.921222 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -200.615156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.765204 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.072 local terms energy: -70.910114 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -212.407396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.407396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.577089 (E_RNA) where: Base-Base interactions energy: -144.606 where: short stacking energy: -58.860 Base-Backbone interact. energy: 4.066 local terms energy: -72.036961 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -151.803650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.803650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.020688 (E_RNA) where: Base-Base interactions energy: -92.076 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.202 local terms energy: -59.742975 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -150.603480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.796075 (E_RNA) where: Base-Base interactions energy: -87.712 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.072 local terms energy: -63.012205 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -129.656234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.656234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.680128 (E_RNA) where: Base-Base interactions energy: -77.149 where: short stacking energy: -28.957 Base-Backbone interact. energy: -0.372 local terms energy: -52.159092 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: 0.341 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -134.878691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.878691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.900476 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -37.984 Base-Backbone interact. energy: -0.530 local terms energy: -53.787120 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -140.080549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.080549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.144130 (E_RNA) where: Base-Base interactions energy: -83.997 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.239 local terms energy: -55.908471 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -238.313847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.313847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459492 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.112 local terms energy: -80.647311 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -224.731465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.731465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.731465 (E_RNA) where: Base-Base interactions energy: -149.097 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.076 local terms energy: -75.557950 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -213.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.990146 (E_RNA) where: Base-Base interactions energy: -132.682 where: short stacking energy: -62.328 Base-Backbone interact. energy: 1.083 local terms energy: -82.391240 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -206.457240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.457240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.508546 (E_RNA) where: Base-Base interactions energy: -136.278 where: short stacking energy: -54.193 Base-Backbone interact. energy: -1.255 local terms energy: -68.975760 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -204.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.878806 (E_RNA) where: Base-Base interactions energy: -127.071 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.277 local terms energy: -77.530293 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -150.084085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.084085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.158236 (E_RNA) where: Base-Base interactions energy: -91.716 where: short stacking energy: -40.330 Base-Backbone interact. energy: -0.103 local terms energy: -58.339339 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -142.121767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.121767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.216808 (E_RNA) where: Base-Base interactions energy: -84.381 where: short stacking energy: -40.196 Base-Backbone interact. energy: -0.035 local terms energy: -57.800212 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -158.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.275879 (E_RNA) where: Base-Base interactions energy: -103.303 where: short stacking energy: -45.960 Base-Backbone interact. energy: -0.100 local terms energy: -54.872247 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -137.357413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.470616 (E_RNA) where: Base-Base interactions energy: -85.173 where: short stacking energy: -32.754 Base-Backbone interact. energy: 1.014 local terms energy: -53.310990 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -129.004556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.004556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.254791 (E_RNA) where: Base-Base interactions energy: -69.136 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.450 local terms energy: -59.669387 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -236.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.242623 (E_RNA) where: Base-Base interactions energy: -161.341 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.243 local terms energy: -74.658001 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -223.488509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.488509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.673685 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.431 local terms energy: -77.031447 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -224.513209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.576599 (E_RNA) where: Base-Base interactions energy: -152.544 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.003 local terms energy: -72.030001 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -210.853504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.853504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.928446 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.074 local terms energy: -70.348505 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -204.761172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.761172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991596 (E_RNA) where: Base-Base interactions energy: -130.976 where: short stacking energy: -50.365 Base-Backbone interact. energy: 4.974 local terms energy: -78.989666 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -155.482832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.482832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.252698 (E_RNA) where: Base-Base interactions energy: -85.266 where: short stacking energy: -44.102 Base-Backbone interact. energy: 0.886 local terms energy: -71.872250 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -151.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.601991 (E_RNA) where: Base-Base interactions energy: -99.371 where: short stacking energy: -49.175 Base-Backbone interact. energy: -0.878 local terms energy: -51.352693 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -2.533 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -151.392170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.392170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.700783 (E_RNA) where: Base-Base interactions energy: -96.445 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.120 local terms energy: -55.135684 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -144.743585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.743585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.740303 (E_RNA) where: Base-Base interactions energy: -86.792 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.160 local terms energy: -60.788267 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 2.997 (S_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: 79 Temperature: 1.350000 Total energy: -131.283397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.283397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.524369 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -32.921 Base-Backbone interact. energy: -0.201 local terms energy: -58.939971 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -236.805620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.805620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.875393 (E_RNA) where: Base-Base interactions energy: -161.773 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.316 local terms energy: -74.786018 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -228.769346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769346 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -62.547 Base-Backbone interact. energy: 1.366 local terms energy: -70.968448 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -221.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.779895 (E_RNA) where: Base-Base interactions energy: -148.871 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.041 local terms energy: -72.867491 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -209.497602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.497602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.630332 (E_RNA) where: Base-Base interactions energy: -136.898 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.006 local terms energy: -72.727119 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -208.621208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.621208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.621208 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.004 local terms energy: -69.633618 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -144.102877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.102877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.125243 (E_RNA) where: Base-Base interactions energy: -83.062 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.116 local terms energy: -60.947225 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -166.269803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.269803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.469450 (E_RNA) where: Base-Base interactions energy: -96.961 where: short stacking energy: -51.796 Base-Backbone interact. energy: -0.007 local terms energy: -69.501956 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -139.014131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.014131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.047185 (E_RNA) where: Base-Base interactions energy: -81.568 where: short stacking energy: -39.242 Base-Backbone interact. energy: 1.964 local terms energy: -59.442991 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -147.560842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.608470 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.252 local terms energy: -54.697658 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -138.691906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.691906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.763598 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -41.227 Base-Backbone interact. energy: -0.446 local terms energy: -54.128667 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -241.035223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.058547 (E_RNA) where: Base-Base interactions energy: -160.345 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.166 local terms energy: -80.548203 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -229.120574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.120574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.169646 (E_RNA) where: Base-Base interactions energy: -148.835 where: short stacking energy: -58.218 Base-Backbone interact. energy: 0.415 local terms energy: -80.749606 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -209.851699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.851699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.062635 (E_RNA) where: Base-Base interactions energy: -132.463 where: short stacking energy: -60.133 Base-Backbone interact. energy: -0.539 local terms energy: -77.061199 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -210.287256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.287256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.287256 (E_RNA) where: Base-Base interactions energy: -135.255 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.539 local terms energy: -74.493681 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.100000 Total energy: -206.975943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.975943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.060526 (E_RNA) where: Base-Base interactions energy: -141.485 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.001 local terms energy: -65.575162 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -153.309220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.444820 (E_RNA) where: Base-Base interactions energy: -94.387 where: short stacking energy: -40.690 Base-Backbone interact. energy: -0.121 local terms energy: -58.937287 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -148.058143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.058143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.260995 (E_RNA) where: Base-Base interactions energy: -86.800 where: short stacking energy: -48.375 Base-Backbone interact. energy: -0.133 local terms energy: -61.328109 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -154.616443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.616443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.946303 (E_RNA) where: Base-Base interactions energy: -85.511 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.237 local terms energy: -69.198575 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -144.877956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.877956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.121692 (E_RNA) where: Base-Base interactions energy: -82.902 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.223 local terms energy: -61.996750 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -145.023775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.023775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.069976 (E_RNA) where: Base-Base interactions energy: -88.577 where: short stacking energy: -32.086 Base-Backbone interact. energy: 1.629 local terms energy: -58.121614 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -231.393687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471794 (E_RNA) where: Base-Base interactions energy: -151.892 where: short stacking energy: -64.907 Base-Backbone interact. energy: 0.868 local terms energy: -80.448562 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -226.630222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.630222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861518 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.510 local terms energy: -75.070290 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -225.678643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.678643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865263 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -55.190 Base-Backbone interact. energy: -0.733 local terms energy: -66.980594 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -215.360274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.360274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.360274 (E_RNA) where: Base-Base interactions energy: -143.752 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.103 local terms energy: -71.505158 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -217.532410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.532410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.733080 (E_RNA) where: Base-Base interactions energy: -152.820 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.713 local terms energy: -64.200090 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -163.584384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.584384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.757805 (E_RNA) where: Base-Base interactions energy: -106.222 where: short stacking energy: -42.324 Base-Backbone interact. energy: 1.172 local terms energy: -58.707483 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -11.956 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -145.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.287243 (E_RNA) where: Base-Base interactions energy: -80.598 where: short stacking energy: -37.608 Base-Backbone interact. energy: -0.023 local terms energy: -64.665758 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -140.560613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.560613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.626284 (E_RNA) where: Base-Base interactions energy: -82.141 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.271 local terms energy: -58.214770 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -128.237959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.237959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272452 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.158 local terms energy: -49.825968 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: 3.272 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -133.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.313338 (E_RNA) where: Base-Base interactions energy: -80.714 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.105 local terms energy: -52.494724 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -229.742361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.742361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.898268 (E_RNA) where: Base-Base interactions energy: -154.561 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.619 local terms energy: -74.717898 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -231.123262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.133042 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -65.950 Base-Backbone interact. energy: -0.121 local terms energy: -80.579370 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -223.799469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.799469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.882439 (E_RNA) where: Base-Base interactions energy: -149.510 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.095 local terms energy: -74.277304 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -228.621375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.621375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661143 (E_RNA) where: Base-Base interactions energy: -166.286 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.004 local terms energy: -62.371444 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -206.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.668747 (E_RNA) where: Base-Base interactions energy: -140.719 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.099 local terms energy: -65.851074 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -151.407661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.407661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.630014 (E_RNA) where: Base-Base interactions energy: -100.320 where: short stacking energy: -41.810 Base-Backbone interact. energy: -0.127 local terms energy: -51.183452 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -152.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.707427 (E_RNA) where: Base-Base interactions energy: -93.368 where: short stacking energy: -48.047 Base-Backbone interact. energy: -0.106 local terms energy: -59.233588 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -160.954137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.954137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.032040 (E_RNA) where: Base-Base interactions energy: -99.416 where: short stacking energy: -45.428 Base-Backbone interact. energy: -0.396 local terms energy: -61.219721 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -152.880271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.880271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.880271 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.377 local terms energy: -59.509497 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: -0.000 (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: 83 Temperature: 1.350000 Total energy: -140.691598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.691598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.833680 (E_RNA) where: Base-Base interactions energy: -75.096 where: short stacking energy: -29.763 Base-Backbone interact. energy: -0.044 local terms energy: -65.693548 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -236.107817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.107817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.147901 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.090 local terms energy: -73.459773 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -226.193767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.193767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373838 (E_RNA) where: Base-Base interactions energy: -151.529 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.139 local terms energy: -74.704994 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -222.813903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.813903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.825887 (E_RNA) where: Base-Base interactions energy: -140.731 where: short stacking energy: -55.420 Base-Backbone interact. energy: -0.003 local terms energy: -82.091615 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -224.687134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.687134 (E_RNA) where: Base-Base interactions energy: -155.519 where: short stacking energy: -62.968 Base-Backbone interact. energy: 0.624 local terms energy: -69.791577 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: -0.000 (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: 84 Temperature: 1.100000 Total energy: -204.464477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.464477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.569642 (E_RNA) where: Base-Base interactions energy: -129.075 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.004 local terms energy: -75.491404 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -152.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.847930 (E_RNA) where: Base-Base interactions energy: -95.159 where: short stacking energy: -48.204 Base-Backbone interact. energy: -0.344 local terms energy: -57.345530 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -155.179597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.179597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.379086 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.475 local terms energy: -65.379155 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -141.557730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.713004 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.594 local terms energy: -56.028526 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -142.432472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.432472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.835718 (E_RNA) where: Base-Base interactions energy: -80.831 where: short stacking energy: -43.250 Base-Backbone interact. energy: 0.868 local terms energy: -62.872087 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -137.938335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.938335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.305807 (E_RNA) where: Base-Base interactions energy: -76.003 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.080 local terms energy: -62.222090 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -238.471187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.471187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.537506 (E_RNA) where: Base-Base interactions energy: -156.819 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.003 local terms energy: -81.716057 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -210.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.693511 (E_RNA) where: Base-Base interactions energy: -136.172 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.091 local terms energy: -74.430664 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -219.227371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.227371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.362050 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.123 local terms energy: -75.968561 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -198.272013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.272013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.272013 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -50.594 Base-Backbone interact. energy: -0.909 local terms energy: -71.384667 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: -0.000 (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: 85 Temperature: 1.100000 Total energy: -194.812310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.812310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.827616 (E_RNA) where: Base-Base interactions energy: -117.936 where: short stacking energy: -53.641 Base-Backbone interact. energy: -1.382 local terms energy: -75.510385 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -160.067893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.067893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.185929 (E_RNA) where: Base-Base interactions energy: -96.843 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.163 local terms energy: -63.179873 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -148.956810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.956810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.973727 (E_RNA) where: Base-Base interactions energy: -92.826 where: short stacking energy: -40.759 Base-Backbone interact. energy: 0.445 local terms energy: -56.592590 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -137.325661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.325661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.507499 (E_RNA) where: Base-Base interactions energy: -73.618 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.396 local terms energy: -63.493938 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -140.189795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.189795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.245365 (E_RNA) where: Base-Base interactions energy: -81.154 where: short stacking energy: -37.715 Base-Backbone interact. energy: -1.199 local terms energy: -57.892585 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -137.939095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.939095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.980215 (E_RNA) where: Base-Base interactions energy: -79.643 where: short stacking energy: -35.093 Base-Backbone interact. energy: 0.474 local terms energy: -58.811012 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -241.641387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.641387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.773025 (E_RNA) where: Base-Base interactions energy: -164.563 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.606 local terms energy: -76.603848 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -224.934254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.934254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.972913 (E_RNA) where: Base-Base interactions energy: -141.370 where: short stacking energy: -60.788 Base-Backbone interact. energy: -0.003 local terms energy: -83.600186 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -225.086225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.086225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.106954 (E_RNA) where: Base-Base interactions energy: -147.248 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.014 local terms energy: -77.844355 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -207.707500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.707500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.707500 (E_RNA) where: Base-Base interactions energy: -136.037 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.107 local terms energy: -71.563761 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: -0.000 (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: 86 Temperature: 1.100000 Total energy: -147.575682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.575682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.624102 (E_RNA) where: Base-Base interactions energy: -87.636 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.095 local terms energy: -59.893068 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -185.442391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.442391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.442391 (E_RNA) where: Base-Base interactions energy: -113.959 where: short stacking energy: -56.463 Base-Backbone interact. energy: -0.253 local terms energy: -71.230850 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -156.331318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.331318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.681436 (E_RNA) where: Base-Base interactions energy: -99.008 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.011 local terms energy: -57.662596 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -137.352402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.352402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.587915 (E_RNA) where: Base-Base interactions energy: -81.905 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.018 local terms energy: -55.665482 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -139.018968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.018968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.229456 (E_RNA) where: Base-Base interactions energy: -85.184 where: short stacking energy: -36.879 Base-Backbone interact. energy: 0.399 local terms energy: -54.444452 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -131.201234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.201234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937169 (E_RNA) where: Base-Base interactions energy: -69.208 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.310 local terms energy: -64.419566 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -230.213106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.213106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.213106 (E_RNA) where: Base-Base interactions energy: -162.487 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.099 local terms energy: -67.626825 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: -0.000 (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: 87 Temperature: 0.950000 Total energy: -234.303916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.303916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.324083 (E_RNA) where: Base-Base interactions energy: -154.030 where: short stacking energy: -64.299 Base-Backbone interact. energy: -0.492 local terms energy: -79.802504 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -217.966115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.966115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.151813 (E_RNA) where: Base-Base interactions energy: -156.669 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.101 local terms energy: -61.381656 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -210.684943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.684943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.803787 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -66.580 Base-Backbone interact. energy: -0.138 local terms energy: -66.424602 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -164.087422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.087422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.107958 (E_RNA) where: Base-Base interactions energy: -99.458 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.067 local terms energy: -64.582587 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -205.006647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.006647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.062043 (E_RNA) where: Base-Base interactions energy: -140.591 where: short stacking energy: -61.333 Base-Backbone interact. energy: 1.985 local terms energy: -66.456208 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -151.650472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.650472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.757126 (E_RNA) where: Base-Base interactions energy: -91.356 where: short stacking energy: -35.750 Base-Backbone interact. energy: 0.241 local terms energy: -60.642451 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -139.562449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.562449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.596987 (E_RNA) where: Base-Base interactions energy: -78.089 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.102 local terms energy: -61.405707 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -132.032832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.032832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.149584 (E_RNA) where: Base-Base interactions energy: -71.461 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.089 local terms energy: -60.599977 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -134.360510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.360510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.392122 (E_RNA) where: Base-Base interactions energy: -84.596 where: short stacking energy: -25.720 Base-Backbone interact. energy: -0.287 local terms energy: -49.509237 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -223.971110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.971110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.174040 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -58.936 Base-Backbone interact. energy: -0.001 local terms energy: -85.447934 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -224.525193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.525193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.525193 (E_RNA) where: Base-Base interactions energy: -156.245 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.089 local terms energy: -68.190588 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: -0.000 (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: 88 Temperature: 1.000000 Total energy: -223.401571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.401571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.632535 (E_RNA) where: Base-Base interactions energy: -150.966 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.632 local terms energy: -72.034581 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -213.169709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.169709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.172519 (E_RNA) where: Base-Base interactions energy: -142.173 where: short stacking energy: -53.607 Base-Backbone interact. energy: 0.491 local terms energy: -71.490366 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -215.559540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.559540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.791255 (E_RNA) where: Base-Base interactions energy: -150.898 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.593 local terms energy: -64.300156 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -158.661100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.661100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.733875 (E_RNA) where: Base-Base interactions energy: -93.626 where: short stacking energy: -48.276 Base-Backbone interact. energy: 0.059 local terms energy: -65.166359 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -154.369888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.369888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.479744 (E_RNA) where: Base-Base interactions energy: -92.262 where: short stacking energy: -49.377 Base-Backbone interact. energy: -0.096 local terms energy: -62.121867 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -139.602187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.602187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.359245 (E_RNA) where: Base-Base interactions energy: -84.655 where: short stacking energy: -39.602 Base-Backbone interact. energy: -0.676 local terms energy: -56.028114 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 1.757 (S_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: 88 Temperature: 1.300000 Total energy: -122.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.651779 (E_RNA) where: Base-Base interactions energy: -76.240 where: short stacking energy: -29.395 Base-Backbone interact. energy: 0.302 local terms energy: -46.713698 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -7.345 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -133.912845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.912845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.912845 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -39.834 Base-Backbone interact. energy: -0.097 local terms energy: -48.958861 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -1.108 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -236.861860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.915852 (E_RNA) where: Base-Base interactions energy: -158.806 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.134 local terms energy: -77.975676 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -232.876569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.876569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.881217 (E_RNA) where: Base-Base interactions energy: -152.076 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.260 local terms energy: -80.544752 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -208.840001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.840001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.841110 (E_RNA) where: Base-Base interactions energy: -138.479 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.091 local terms energy: -70.271341 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -207.580457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.580457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.622851 (E_RNA) where: Base-Base interactions energy: -127.165 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.487 local terms energy: -79.970365 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -199.312403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.312403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.313795 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -61.537 Base-Backbone interact. energy: -0.006 local terms energy: -66.895217 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -154.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.222472 (E_RNA) where: Base-Base interactions energy: -87.105 where: short stacking energy: -46.929 Base-Backbone interact. energy: 0.455 local terms energy: -68.572445 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -148.764145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.982208 (E_RNA) where: Base-Base interactions energy: -78.295 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.100 local terms energy: -70.587326 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -139.378393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.378393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.511035 (E_RNA) where: Base-Base interactions energy: -89.542 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.153 local terms energy: -49.815802 where: bonds (distance) C4'-P energy: -8.134 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -139.075822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.075822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.138647 (E_RNA) where: Base-Base interactions energy: -86.806 where: short stacking energy: -40.734 Base-Backbone interact. energy: 1.242 local terms energy: -53.575034 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -9.793 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -131.699941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.699941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.699941 (E_RNA) where: Base-Base interactions energy: -76.965 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.515 local terms energy: -54.219816 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: -0.000 (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: 90 Temperature: 0.900000 Total energy: -233.494019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.494019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.558557 (E_RNA) where: Base-Base interactions energy: -157.507 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.077 local terms energy: -75.974914 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -233.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.826575 (E_RNA) where: Base-Base interactions energy: -159.187 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.006 local terms energy: -74.633728 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -209.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.992949 (E_RNA) where: Base-Base interactions energy: -140.111 where: short stacking energy: -59.921 Base-Backbone interact. energy: -0.506 local terms energy: -69.375358 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -223.229107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.254017 (E_RNA) where: Base-Base interactions energy: -151.783 where: short stacking energy: -60.477 Base-Backbone interact. energy: -0.107 local terms energy: -71.363214 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -203.397280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.397280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.476602 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -49.508 Base-Backbone interact. energy: -0.006 local terms energy: -67.724619 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -155.712919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.712919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.740508 (E_RNA) where: Base-Base interactions energy: -96.754 where: short stacking energy: -46.047 Base-Backbone interact. energy: -0.129 local terms energy: -58.857416 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -151.214078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.214078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.264636 (E_RNA) where: Base-Base interactions energy: -92.178 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.273 local terms energy: -58.813584 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -143.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.713452 (E_RNA) where: Base-Base interactions energy: -87.909 where: short stacking energy: -39.381 Base-Backbone interact. energy: 0.351 local terms energy: -57.156036 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -147.590186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.590186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.596041 (E_RNA) where: Base-Base interactions energy: -89.592 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.023 local terms energy: -57.980337 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -133.842891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.842891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.929341 (E_RNA) where: Base-Base interactions energy: -77.300 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.004 local terms energy: -56.624426 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -231.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.824605 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.538 local terms energy: -72.369053 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -240.962019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.962019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.989977 (E_RNA) where: Base-Base interactions energy: -164.342 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.191 local terms energy: -76.456703 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -212.996523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.996523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.083451 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.125 local terms energy: -67.080991 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -214.739635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.739635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032851 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.044 local terms energy: -65.747394 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -216.960423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.348328 (E_RNA) where: Base-Base interactions energy: -143.896 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.124 local terms energy: -73.328315 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -177.302261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.302261 (E_RNA) where: Base-Base interactions energy: -113.197 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.002 local terms energy: -64.103199 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.200000 Total energy: -146.163595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.163595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.255967 (E_RNA) where: Base-Base interactions energy: -90.419 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.221 local terms energy: -55.615147 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -154.622079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.622079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.111895 (E_RNA) where: Base-Base interactions energy: -93.461 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.053 local terms energy: -61.597900 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -132.002112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.002112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.243734 (E_RNA) where: Base-Base interactions energy: -80.460 where: short stacking energy: -27.039 Base-Backbone interact. energy: 0.507 local terms energy: -52.290219 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -131.570653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.570653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.629102 (E_RNA) where: Base-Base interactions energy: -79.436 where: short stacking energy: -30.083 Base-Backbone interact. energy: -0.177 local terms energy: -52.015684 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -231.473592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.473592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.473592 (E_RNA) where: Base-Base interactions energy: -162.620 where: short stacking energy: -69.123 Base-Backbone interact. energy: -0.234 local terms energy: -68.619945 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: -0.000 (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: 92 Temperature: 0.950000 Total energy: -220.802415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.802415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.027452 (E_RNA) where: Base-Base interactions energy: -153.676 where: short stacking energy: -55.731 Base-Backbone interact. energy: -0.032 local terms energy: -67.319481 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -202.767564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.767564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859190 (E_RNA) where: Base-Base interactions energy: -133.042 where: short stacking energy: -66.924 Base-Backbone interact. energy: 0.059 local terms energy: -69.875894 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -219.760713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.760713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.760713 (E_RNA) where: Base-Base interactions energy: -146.408 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.224 local terms energy: -73.128926 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -202.280865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.280865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.287032 (E_RNA) where: Base-Base interactions energy: -128.050 where: short stacking energy: -55.898 Base-Backbone interact. energy: -0.131 local terms energy: -74.106540 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -184.506852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.506852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.118667 (E_RNA) where: Base-Base interactions energy: -125.948 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.181 local terms energy: -58.989722 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -150.578642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.578642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.588378 (E_RNA) where: Base-Base interactions energy: -93.429 where: short stacking energy: -43.174 Base-Backbone interact. energy: -0.919 local terms energy: -56.239928 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -149.777895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.777895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.815157 (E_RNA) where: Base-Base interactions energy: -91.649 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.044 local terms energy: -58.122408 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -145.090408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.090408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255625 (E_RNA) where: Base-Base interactions energy: -84.162 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.028 local terms energy: -61.065356 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -130.855065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.855065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.892572 (E_RNA) where: Base-Base interactions energy: -73.040 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.069 local terms energy: -57.783845 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -235.262130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.262130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.357516 (E_RNA) where: Base-Base interactions energy: -159.571 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.628 local terms energy: -75.158965 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -228.761584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.761584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.969164 (E_RNA) where: Base-Base interactions energy: -157.227 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.313 local terms energy: -71.428778 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -210.556836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.556836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586055 (E_RNA) where: Base-Base interactions energy: -143.707 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.469 local terms energy: -66.410014 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -215.241621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.241621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.336227 (E_RNA) where: Base-Base interactions energy: -141.491 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.602 local terms energy: -73.243291 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -194.192459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.192459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.388635 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.333 local terms energy: -65.982438 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -203.265408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.265408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.339059 (E_RNA) where: Base-Base interactions energy: -135.769 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.293 local terms energy: -67.276904 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -147.634544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.634544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.256875 (E_RNA) where: Base-Base interactions energy: -93.221 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.215 local terms energy: -54.821351 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -147.788788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.788788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.790033 (E_RNA) where: Base-Base interactions energy: -94.209 where: short stacking energy: -37.853 Base-Backbone interact. energy: -0.395 local terms energy: -53.185903 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -155.938186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.938186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.978130 (E_RNA) where: Base-Base interactions energy: -94.494 where: short stacking energy: -41.455 Base-Backbone interact. energy: -0.088 local terms energy: -61.397066 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -140.365527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.365527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.581347 (E_RNA) where: Base-Base interactions energy: -81.208 where: short stacking energy: -39.162 Base-Backbone interact. energy: -1.198 local terms energy: -58.175909 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -243.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.605735 (E_RNA) where: Base-Base interactions energy: -162.061 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.097 local terms energy: -81.447741 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -228.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882788 (E_RNA) where: Base-Base interactions energy: -155.040 where: short stacking energy: -62.606 Base-Backbone interact. energy: 1.151 local terms energy: -74.993909 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -227.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.315632 (E_RNA) where: Base-Base interactions energy: -152.077 where: short stacking energy: -66.276 Base-Backbone interact. energy: 1.737 local terms energy: -76.975511 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -212.305298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.305298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.398953 (E_RNA) where: Base-Base interactions energy: -139.356 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.004 local terms energy: -73.038654 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -216.010593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.010593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010593 (E_RNA) where: Base-Base interactions energy: -139.657 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.007 local terms energy: -76.346663 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -199.133373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.133373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.133624 (E_RNA) where: Base-Base interactions energy: -130.285 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.214 local terms energy: -68.634160 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.200000 Total energy: -155.863556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.863556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.872589 (E_RNA) where: Base-Base interactions energy: -99.810 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.106 local terms energy: -55.957299 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -157.434981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.434981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.434981 (E_RNA) where: Base-Base interactions energy: -101.764 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.388 local terms energy: -55.283141 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.300000 Total energy: -145.254734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.254734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.323351 (E_RNA) where: Base-Base interactions energy: -83.064 where: short stacking energy: -36.299 Base-Backbone interact. energy: -0.556 local terms energy: -61.703208 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -149.033785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.033785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.108117 (E_RNA) where: Base-Base interactions energy: -97.106 where: short stacking energy: -34.923 Base-Backbone interact. energy: -0.214 local terms energy: -51.788741 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -231.050096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.050096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.238808 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -66.555 Base-Backbone interact. energy: -0.650 local terms energy: -78.529557 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -229.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.651195 (E_RNA) where: Base-Base interactions energy: -154.724 where: short stacking energy: -59.927 Base-Backbone interact. energy: -0.045 local terms energy: -74.882503 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -220.001517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.084438 (E_RNA) where: Base-Base interactions energy: -146.755 where: short stacking energy: -62.959 Base-Backbone interact. energy: -0.008 local terms energy: -73.321824 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -218.651076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.651076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722048 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.331 local terms energy: -68.854949 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -202.084495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.084495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.220358 (E_RNA) where: Base-Base interactions energy: -131.561 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.091 local terms energy: -70.568492 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -157.083418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.083418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.114252 (E_RNA) where: Base-Base interactions energy: -90.218 where: short stacking energy: -40.069 Base-Backbone interact. energy: 0.653 local terms energy: -67.549415 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -178.785240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.785240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.875596 (E_RNA) where: Base-Base interactions energy: -109.174 where: short stacking energy: -48.479 Base-Backbone interact. energy: 0.486 local terms energy: -70.187681 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -144.196002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.196002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.326447 (E_RNA) where: Base-Base interactions energy: -88.754 where: short stacking energy: -35.048 Base-Backbone interact. energy: -1.120 local terms energy: -54.451871 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -144.180565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.180565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.180565 (E_RNA) where: Base-Base interactions energy: -81.829 where: short stacking energy: -35.781 Base-Backbone interact. energy: -0.211 local terms energy: -62.140007 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.350000 Total energy: -140.139813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.139813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.247646 (E_RNA) where: Base-Base interactions energy: -87.679 where: short stacking energy: -44.215 Base-Backbone interact. energy: -0.164 local terms energy: -52.403905 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -236.757584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.757584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.820536 (E_RNA) where: Base-Base interactions energy: -158.351 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.303 local terms energy: -78.166509 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -219.303885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.303885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.361737 (E_RNA) where: Base-Base interactions energy: -146.127 where: short stacking energy: -53.185 Base-Backbone interact. energy: -0.001 local terms energy: -73.233920 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -226.665341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.665341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.703813 (E_RNA) where: Base-Base interactions energy: -155.429 where: short stacking energy: -67.742 Base-Backbone interact. energy: -0.001 local terms energy: -71.273641 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -217.067268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.067268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.067268 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.118 local terms energy: -69.191704 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.100000 Total energy: -193.067382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.067382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.101277 (E_RNA) where: Base-Base interactions energy: -127.985 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.236 local terms energy: -64.880912 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -7.391 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -174.793415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.793415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.798174 (E_RNA) where: Base-Base interactions energy: -110.982 where: short stacking energy: -46.106 Base-Backbone interact. energy: 1.269 local terms energy: -65.084743 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -158.352120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.352120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.399338 (E_RNA) where: Base-Base interactions energy: -92.514 where: short stacking energy: -51.676 Base-Backbone interact. energy: -0.132 local terms energy: -65.753123 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -142.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.809763 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.457 local terms energy: -59.962925 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -147.256676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.256676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.600253 (E_RNA) where: Base-Base interactions energy: -86.514 where: short stacking energy: -39.627 Base-Backbone interact. energy: -0.033 local terms energy: -61.053181 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -135.951360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.951360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.976669 (E_RNA) where: Base-Base interactions energy: -89.588 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.281 local terms energy: -46.107244 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -234.584374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.584374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.620304 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.094 local terms energy: -69.465724 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -224.975007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035321 (E_RNA) where: Base-Base interactions energy: -155.301 where: short stacking energy: -59.654 Base-Backbone interact. energy: -0.705 local terms energy: -69.028958 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -221.098536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.098536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.144089 (E_RNA) where: Base-Base interactions energy: -148.264 where: short stacking energy: -63.273 Base-Backbone interact. energy: -0.001 local terms energy: -72.879468 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -210.271101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.271101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.414271 (E_RNA) where: Base-Base interactions energy: -139.575 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.012 local terms energy: -70.827036 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -169.112100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.112100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.153269 (E_RNA) where: Base-Base interactions energy: -113.155 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.195 local terms energy: -55.802735 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -177.236191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.236191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.545176 (E_RNA) where: Base-Base interactions energy: -108.559 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.045 local terms energy: -68.941196 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -169.527823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.527823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.538129 (E_RNA) where: Base-Base interactions energy: -100.559 where: short stacking energy: -48.538 Base-Backbone interact. energy: 0.130 local terms energy: -69.109832 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -135.836700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.836700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.098676 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.196 local terms energy: -55.577287 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -145.410244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.226315 (E_RNA) where: Base-Base interactions energy: -98.075 where: short stacking energy: -40.566 Base-Backbone interact. energy: 0.384 local terms energy: -48.535086 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.816 (S_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: 97 Temperature: 1.350000 Total energy: -135.580512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.580512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.498461 (E_RNA) where: Base-Base interactions energy: -83.430 where: short stacking energy: -41.569 Base-Backbone interact. energy: 0.987 local terms energy: -55.055798 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -233.625735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.665764 (E_RNA) where: Base-Base interactions energy: -157.254 where: short stacking energy: -62.803 Base-Backbone interact. energy: -0.392 local terms energy: -76.020408 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -233.928218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.968442 (E_RNA) where: Base-Base interactions energy: -157.411 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.158 local terms energy: -76.399750 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -217.947602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.947602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.981751 (E_RNA) where: Base-Base interactions energy: -149.313 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.004 local terms energy: -68.664039 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -198.488495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.488495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.531239 (E_RNA) where: Base-Base interactions energy: -126.063 where: short stacking energy: -52.218 Base-Backbone interact. energy: 1.342 local terms energy: -73.809948 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -210.532155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.557804 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -59.019 Base-Backbone interact. energy: -0.526 local terms energy: -72.782176 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -176.338988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.338988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.338988 (E_RNA) where: Base-Base interactions energy: -115.501 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.071 local terms energy: -60.766408 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 1.200000 Total energy: -145.278523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.278523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.577326 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.157 local terms energy: -59.770819 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -141.546033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.546033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.864671 (E_RNA) where: Base-Base interactions energy: -87.124 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.066 local terms energy: -54.674669 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -137.853723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.853723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.156426 (E_RNA) where: Base-Base interactions energy: -84.435 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.120 local terms energy: -53.601454 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -133.492443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.492443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.766080 (E_RNA) where: Base-Base interactions energy: -84.620 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.200 local terms energy: -48.945277 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -8.505 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -237.516921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.516921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.516921 (E_RNA) where: Base-Base interactions energy: -163.684 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.012 local terms energy: -73.821778 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: -0.000 (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: 99 Temperature: 0.950000 Total energy: -228.912003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.912003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.925629 (E_RNA) where: Base-Base interactions energy: -143.853 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.077 local terms energy: -84.995099 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -221.367509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.367509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.367509 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -62.534 Base-Backbone interact. energy: 2.902 local terms energy: -73.643219 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -214.799008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.799008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.820628 (E_RNA) where: Base-Base interactions energy: -136.811 where: short stacking energy: -59.961 Base-Backbone interact. energy: -0.004 local terms energy: -78.005537 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -169.190546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.190546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.190546 (E_RNA) where: Base-Base interactions energy: -110.754 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.280 local terms energy: -58.156650 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -163.756199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.756199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.900630 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -47.106 Base-Backbone interact. energy: -0.186 local terms energy: -54.964972 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -191.950405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.022979 (E_RNA) where: Base-Base interactions energy: -130.690 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.004 local terms energy: -61.328388 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -153.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.880026 (E_RNA) where: Base-Base interactions energy: -96.134 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.242 local terms energy: -57.503930 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -140.360210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.378261 (E_RNA) where: Base-Base interactions energy: -91.521 where: short stacking energy: -42.271 Base-Backbone interact. energy: -0.544 local terms energy: -48.313347 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -147.462383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.462383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.537912 (E_RNA) where: Base-Base interactions energy: -90.750 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.726 local terms energy: -56.061716 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -233.382364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.382364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.421981 (E_RNA) where: Base-Base interactions energy: -169.857 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.061 local terms energy: -63.503786 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -221.256747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.256747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.256747 (E_RNA) where: Base-Base interactions energy: -145.426 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.294 local terms energy: -75.536818 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -216.683944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.683944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.727374 (E_RNA) where: Base-Base interactions energy: -148.537 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.047 local terms energy: -68.144069 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -211.450430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.484664 (E_RNA) where: Base-Base interactions energy: -137.406 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.136 local terms energy: -73.942505 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -179.902644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.902644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.242537 (E_RNA) where: Base-Base interactions energy: -109.928 where: short stacking energy: -39.803 Base-Backbone interact. energy: -0.690 local terms energy: -69.624323 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -160.580629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.580629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.792684 (E_RNA) where: Base-Base interactions energy: -106.620 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.738 local terms energy: -53.434361 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -199.399044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.399044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.399044 (E_RNA) where: Base-Base interactions energy: -129.973 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.228 local terms energy: -69.198365 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -150.089832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.089832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.112181 (E_RNA) where: Base-Base interactions energy: -94.887 where: short stacking energy: -42.340 Base-Backbone interact. energy: -0.511 local terms energy: -54.714796 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -142.471064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.471064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.615660 (E_RNA) where: Base-Base interactions energy: -82.376 where: short stacking energy: -32.960 Base-Backbone interact. energy: -0.405 local terms energy: -59.834011 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -133.115538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.115538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.465301 (E_RNA) where: Base-Base interactions energy: -77.390 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.012 local terms energy: -56.063738 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -230.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.756196 (E_RNA) where: Base-Base interactions energy: -157.427 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.159 local terms energy: -73.169926 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 0.950000 Total energy: -220.611106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.611106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.611106 (E_RNA) where: Base-Base interactions energy: -150.181 where: short stacking energy: -67.989 Base-Backbone interact. energy: -0.002 local terms energy: -70.428794 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.000000 Total energy: -229.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.522491 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -61.832 Base-Backbone interact. energy: -1.189 local terms energy: -78.656371 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -219.648099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.648099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.719700 (E_RNA) where: Base-Base interactions energy: -143.285 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.621 local terms energy: -75.813857 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -178.819201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.819201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.886932 (E_RNA) where: Base-Base interactions energy: -120.889 where: short stacking energy: -57.237 Base-Backbone interact. energy: 0.147 local terms energy: -58.145248 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -198.916526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.916526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.146659 (E_RNA) where: Base-Base interactions energy: -135.148 where: short stacking energy: -59.518 Base-Backbone interact. energy: 0.422 local terms energy: -64.420257 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -183.727863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.727863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.740521 (E_RNA) where: Base-Base interactions energy: -115.562 where: short stacking energy: -49.845 Base-Backbone interact. energy: -0.109 local terms energy: -68.069057 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -143.202135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.912266 (E_RNA) where: Base-Base interactions energy: -90.906 where: short stacking energy: -41.552 Base-Backbone interact. energy: -0.562 local terms energy: -54.444852 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 2.710 (S_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: -135.165075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.165075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.298484 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.289 local terms energy: -59.853806 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -135.400534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.400534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.489719 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -31.762 Base-Backbone interact. energy: 1.614 local terms energy: -60.360155 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -215.374942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.471513 (E_RNA) where: Base-Base interactions energy: -140.838 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.249 local terms energy: -74.384050 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -228.964753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.964753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.968602 (E_RNA) where: Base-Base interactions energy: -150.039 where: short stacking energy: -69.763 Base-Backbone interact. energy: -0.004 local terms energy: -78.925673 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -221.341996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.341996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.371305 (E_RNA) where: Base-Base interactions energy: -147.867 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.135 local terms energy: -73.369134 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -214.272531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.272531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.521162 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.025 local terms energy: -76.522117 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -206.347685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.347685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.391421 (E_RNA) where: Base-Base interactions energy: -137.257 where: short stacking energy: -55.721 Base-Backbone interact. energy: -0.268 local terms energy: -68.865611 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -171.016692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.016692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.097339 (E_RNA) where: Base-Base interactions energy: -105.063 where: short stacking energy: -50.107 Base-Backbone interact. energy: -0.893 local terms energy: -65.141780 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -157.236936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.236936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.267538 (E_RNA) where: Base-Base interactions energy: -92.969 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.270 local terms energy: -64.028669 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -195.521197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.521197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.878486 (E_RNA) where: Base-Base interactions energy: -133.791 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.681 local terms energy: -61.406537 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -149.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.737457 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -42.528 Base-Backbone interact. energy: 1.731 local terms energy: -60.810546 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -130.680320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.680320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.718158 (E_RNA) where: Base-Base interactions energy: -73.352 where: short stacking energy: -28.532 Base-Backbone interact. energy: -1.663 local terms energy: -55.703299 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -233.996657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.021434 (E_RNA) where: Base-Base interactions energy: -155.425 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.028 local terms energy: -78.567675 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -210.420155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.420155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.740495 (E_RNA) where: Base-Base interactions energy: -136.569 where: short stacking energy: -63.211 Base-Backbone interact. energy: 1.730 local terms energy: -75.900666 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -231.797863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.797863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.063772 (E_RNA) where: Base-Base interactions energy: -152.855 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.015 local terms energy: -79.194289 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -225.236628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.236628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.266498 (E_RNA) where: Base-Base interactions energy: -147.554 where: short stacking energy: -62.136 Base-Backbone interact. energy: 0.424 local terms energy: -78.136251 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -213.868740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.868740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.886904 (E_RNA) where: Base-Base interactions energy: -142.664 where: short stacking energy: -63.844 Base-Backbone interact. energy: 1.434 local terms energy: -72.656635 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -152.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.645661 (E_RNA) where: Base-Base interactions energy: -90.069 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.198 local terms energy: -62.378223 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -145.442794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.442794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.513829 (E_RNA) where: Base-Base interactions energy: -82.573 where: short stacking energy: -38.147 Base-Backbone interact. energy: 0.080 local terms energy: -63.020887 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -144.801468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.062433 (E_RNA) where: Base-Base interactions energy: -84.229 where: short stacking energy: -47.615 Base-Backbone interact. energy: -1.460 local terms energy: -59.373392 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -142.607750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.607750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.089502 (E_RNA) where: Base-Base interactions energy: -90.456 where: short stacking energy: -47.999 Base-Backbone interact. energy: 0.244 local terms energy: -52.877768 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -129.133562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.133562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.321842 (E_RNA) where: Base-Base interactions energy: -72.979 where: short stacking energy: -35.428 Base-Backbone interact. energy: -0.190 local terms energy: -56.152904 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -238.097075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.097075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112447 (E_RNA) where: Base-Base interactions energy: -159.143 where: short stacking energy: -68.623 Base-Backbone interact. energy: 0.635 local terms energy: -79.604710 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -203.466125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.466125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.499450 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.089 local terms energy: -72.176703 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -217.889016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.889016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.905560 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.197 local terms energy: -69.933717 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -216.862231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.037906 (E_RNA) where: Base-Base interactions energy: -146.461 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.244 local terms energy: -70.333611 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -161.553172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.553172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.558411 (E_RNA) where: Base-Base interactions energy: -101.649 where: short stacking energy: -51.161 Base-Backbone interact. energy: 0.900 local terms energy: -60.809911 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -182.494244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.494244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.506876 (E_RNA) where: Base-Base interactions energy: -114.161 where: short stacking energy: -44.821 Base-Backbone interact. energy: -0.388 local terms energy: -67.957145 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -187.967796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.967796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.097231 (E_RNA) where: Base-Base interactions energy: -117.979 where: short stacking energy: -50.455 Base-Backbone interact. energy: 0.691 local terms energy: -70.809051 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -146.888397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.888397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.905827 (E_RNA) where: Base-Base interactions energy: -82.343 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.259 local terms energy: -64.303165 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -121.898511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.898511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.958453 (E_RNA) where: Base-Base interactions energy: -75.519 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.091 local terms energy: -46.348781 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -145.926193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.980951 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.142 local terms energy: -63.403407 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -228.685302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.685302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.686426 (E_RNA) where: Base-Base interactions energy: -155.967 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.140 local terms energy: -72.579623 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -233.215969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.215969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291534 (E_RNA) where: Base-Base interactions energy: -153.747 where: short stacking energy: -69.496 Base-Backbone interact. energy: -0.109 local terms energy: -79.435710 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -209.477880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.477880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.477880 (E_RNA) where: Base-Base interactions energy: -133.124 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.109 local terms energy: -76.245036 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -217.666389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.666389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.676027 (E_RNA) where: Base-Base interactions energy: -151.368 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.117 local terms energy: -66.191546 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -9.572 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -160.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.162046 (E_RNA) where: Base-Base interactions energy: -96.650 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.463 local terms energy: -63.048710 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -161.954144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.954144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.954144 (E_RNA) where: Base-Base interactions energy: -93.018 where: short stacking energy: -40.421 Base-Backbone interact. energy: -0.394 local terms energy: -68.542911 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -156.921539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.921539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.963278 (E_RNA) where: Base-Base interactions energy: -98.367 where: short stacking energy: -37.161 Base-Backbone interact. energy: -0.519 local terms energy: -58.076904 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -145.609052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.609052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.650979 (E_RNA) where: Base-Base interactions energy: -85.452 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.188 local terms energy: -60.011106 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -125.871043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.871043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.927930 (E_RNA) where: Base-Base interactions energy: -72.382 where: short stacking energy: -30.269 Base-Backbone interact. energy: 1.176 local terms energy: -54.721762 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -129.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.672897 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.059 local terms energy: -61.152910 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -233.391325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.391325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.494371 (E_RNA) where: Base-Base interactions energy: -157.679 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.242 local terms energy: -75.572841 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -221.735448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.735448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793476 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -59.145 Base-Backbone interact. energy: -0.001 local terms energy: -75.685733 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -224.563261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.563261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.578346 (E_RNA) where: Base-Base interactions energy: -147.831 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.001 local terms energy: -76.746460 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -210.306210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.306210 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -51.159 Base-Backbone interact. energy: -0.012 local terms energy: -76.086220 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.100000 Total energy: -148.916663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.916663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.953314 (E_RNA) where: Base-Base interactions energy: -88.212 where: short stacking energy: -35.674 Base-Backbone interact. energy: -0.039 local terms energy: -60.702924 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -159.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.612996 (E_RNA) where: Base-Base interactions energy: -91.984 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.093 local terms energy: -67.535707 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -142.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.476488 (E_RNA) where: Base-Base interactions energy: -80.991 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.044 local terms energy: -61.440890 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -9.211 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -139.857213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.857213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.983804 (E_RNA) where: Base-Base interactions energy: -86.335 where: short stacking energy: -26.252 Base-Backbone interact. energy: -0.670 local terms energy: -52.978886 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -151.608809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.608809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.637011 (E_RNA) where: Base-Base interactions energy: -92.734 where: short stacking energy: -35.426 Base-Backbone interact. energy: 3.918 local terms energy: -62.821806 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -144.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.194585 (E_RNA) where: Base-Base interactions energy: -85.088 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.004 local terms energy: -59.102825 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -229.757770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.757770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.809375 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.675 local terms energy: -72.160543 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -220.402657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.402657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.562171 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -63.041 Base-Backbone interact. energy: -0.003 local terms energy: -75.327973 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -227.237642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.237642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.487906 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.897 local terms energy: -76.517487 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -210.690983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.690983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.720819 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -54.592 Base-Backbone interact. energy: -0.191 local terms energy: -76.685512 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -147.836566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.836566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.995761 (E_RNA) where: Base-Base interactions energy: -76.839 where: short stacking energy: -42.294 Base-Backbone interact. energy: -0.065 local terms energy: -71.092006 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -143.483645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.483645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.584745 (E_RNA) where: Base-Base interactions energy: -86.331 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.508 local terms energy: -56.745880 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -150.343751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.386410 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.015 local terms energy: -64.485700 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -142.078479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.078479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.173454 (E_RNA) where: Base-Base interactions energy: -83.320 where: short stacking energy: -33.323 Base-Backbone interact. energy: -0.119 local terms energy: -58.735257 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -135.388783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.388783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.472358 (E_RNA) where: Base-Base interactions energy: -81.618 where: short stacking energy: -35.163 Base-Backbone interact. energy: 1.496 local terms energy: -55.350323 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -134.866886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.866886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.871632 (E_RNA) where: Base-Base interactions energy: -81.256 where: short stacking energy: -31.526 Base-Backbone interact. energy: -0.251 local terms energy: -53.363944 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -212.473327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473327 (E_RNA) where: Base-Base interactions energy: -138.665 where: short stacking energy: -55.197 Base-Backbone interact. energy: -0.129 local terms energy: -73.679916 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 0.950000 Total energy: -235.666923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.666923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807197 (E_RNA) where: Base-Base interactions energy: -160.053 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.135 local terms energy: -75.619550 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -215.592132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636181 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.102 local terms energy: -74.963414 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -215.460056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.460056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.491660 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.002 local terms energy: -69.620634 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -163.440358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.440358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.474344 (E_RNA) where: Base-Base interactions energy: -94.858 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.249 local terms energy: -68.367325 where: bonds (distance) C4'-P energy: -8.231 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -154.976921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.976921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.510430 (E_RNA) where: Base-Base interactions energy: -86.673 where: short stacking energy: -43.208 Base-Backbone interact. energy: 0.176 local terms energy: -69.013854 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -144.818548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.818548 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.004 local terms energy: -58.434024 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: -0.000 (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: 108 Temperature: 1.250000 Total energy: -137.356007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.356007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.768506 (E_RNA) where: Base-Base interactions energy: -73.615 where: short stacking energy: -39.990 Base-Backbone interact. energy: -0.110 local terms energy: -64.043153 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -10.341 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -131.850183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.850183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.236732 (E_RNA) where: Base-Base interactions energy: -76.977 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.210 local terms energy: -55.049758 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -133.061945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.061945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.711938 (E_RNA) where: Base-Base interactions energy: -73.258 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.084 local terms energy: -60.369683 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -231.260134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.534929 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -61.393 Base-Backbone interact. energy: -0.032 local terms energy: -68.946501 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -228.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.348425 (E_RNA) where: Base-Base interactions energy: -152.629 where: short stacking energy: -70.709 Base-Backbone interact. energy: -0.001 local terms energy: -75.718456 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -229.630544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.630544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.811763 (E_RNA) where: Base-Base interactions energy: -153.310 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.275 local terms energy: -76.226957 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -218.913136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.913136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.112522 (E_RNA) where: Base-Base interactions energy: -145.504 where: short stacking energy: -67.656 Base-Backbone interact. energy: -0.149 local terms energy: -73.459781 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -156.736632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.736632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.762740 (E_RNA) where: Base-Base interactions energy: -99.632 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.257 local terms energy: -56.873813 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -150.831659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.831659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.922556 (E_RNA) where: Base-Base interactions energy: -88.520 where: short stacking energy: -42.657 Base-Backbone interact. energy: 0.649 local terms energy: -63.051039 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -146.913796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.913796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.921972 (E_RNA) where: Base-Base interactions energy: -91.721 where: short stacking energy: -47.242 Base-Backbone interact. energy: 1.223 local terms energy: -56.424568 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -124.942012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.942012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.053276 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.148 local terms energy: -50.445686 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -135.267199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.267199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.532143 (E_RNA) where: Base-Base interactions energy: -76.383 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.055 local terms energy: -59.094477 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -129.530056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.530056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.714318 (E_RNA) where: Base-Base interactions energy: -77.735 where: short stacking energy: -38.618 Base-Backbone interact. energy: 1.764 local terms energy: -53.743477 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -227.918493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.918493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987108 (E_RNA) where: Base-Base interactions energy: -152.745 where: short stacking energy: -66.952 Base-Backbone interact. energy: -0.001 local terms energy: -75.241603 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -231.998936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.998936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.015448 (E_RNA) where: Base-Base interactions energy: -156.950 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.369 local terms energy: -74.696317 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -225.143086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.143086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.467162 (E_RNA) where: Base-Base interactions energy: -160.435 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.189 local terms energy: -64.842520 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -209.801028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.801028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.167703 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -60.283 Base-Backbone interact. energy: 1.793 local terms energy: -73.576096 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -164.370015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.370015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.434373 (E_RNA) where: Base-Base interactions energy: -92.822 where: short stacking energy: -45.557 Base-Backbone interact. energy: -0.114 local terms energy: -71.498875 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -183.383095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.383095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.408308 (E_RNA) where: Base-Base interactions energy: -123.509 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.009 local terms energy: -59.890503 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -138.798772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.798772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.148162 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.049 local terms energy: -54.668084 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -140.621418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.621418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.621418 (E_RNA) where: Base-Base interactions energy: -82.891 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.144 local terms energy: -57.586176 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -130.491616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.491616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.754808 (E_RNA) where: Base-Base interactions energy: -80.303 where: short stacking energy: -37.456 Base-Backbone interact. energy: 0.288 local terms energy: -50.740172 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -133.665758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.665758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.839861 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -36.495 Base-Backbone interact. energy: -0.056 local terms energy: -59.535710 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -233.560277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.560277 (E_RNA) where: Base-Base interactions energy: -156.679 where: short stacking energy: -72.588 Base-Backbone interact. energy: -0.469 local terms energy: -76.412549 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -227.886948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.886948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.906750 (E_RNA) where: Base-Base interactions energy: -146.383 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.665 local terms energy: -80.857792 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -223.652702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.752849 (E_RNA) where: Base-Base interactions energy: -150.724 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.002 local terms energy: -73.027712 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -207.959880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.959880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.959880 (E_RNA) where: Base-Base interactions energy: -137.524 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.002 local terms energy: -70.434478 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.100000 Total energy: -164.208698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.208698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.284142 (E_RNA) where: Base-Base interactions energy: -98.000 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.054 local terms energy: -66.230728 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -171.171442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.171442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.210788 (E_RNA) where: Base-Base interactions energy: -106.544 where: short stacking energy: -48.923 Base-Backbone interact. energy: -0.349 local terms energy: -64.317137 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -138.314830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.314830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.457492 (E_RNA) where: Base-Base interactions energy: -77.320 where: short stacking energy: -33.448 Base-Backbone interact. energy: -0.692 local terms energy: -60.445516 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -146.520967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.520967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.705128 (E_RNA) where: Base-Base interactions energy: -80.401 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.185 local terms energy: -66.119027 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -143.112476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.112476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.254989 (E_RNA) where: Base-Base interactions energy: -93.368 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.303 local terms energy: -49.583142 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -9.117 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -128.995811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.995811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.052018 (E_RNA) where: Base-Base interactions energy: -73.339 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.175 local terms energy: -55.538725 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -235.604745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.604745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.613965 (E_RNA) where: Base-Base interactions energy: -154.105 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.110 local terms energy: -81.398867 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -238.476915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.585414 (E_RNA) where: Base-Base interactions energy: -161.581 where: short stacking energy: -68.381 Base-Backbone interact. energy: -0.858 local terms energy: -76.146399 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -225.474500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.474500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.492944 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.073 local terms energy: -80.759173 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -218.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.815239 (E_RNA) where: Base-Base interactions energy: -143.842 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.038 local terms energy: -74.935066 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -151.507694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.507694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.622907 (E_RNA) where: Base-Base interactions energy: -92.792 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.120 local terms energy: -58.711396 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -157.986477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.986477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.986477 (E_RNA) where: Base-Base interactions energy: -102.177 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.095 local terms energy: -55.714128 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -144.487074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.487074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.588300 (E_RNA) where: Base-Base interactions energy: -76.876 where: short stacking energy: -35.410 Base-Backbone interact. energy: -0.006 local terms energy: -67.706068 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -142.936401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.936401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.201401 (E_RNA) where: Base-Base interactions energy: -82.954 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.291 local terms energy: -59.956238 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -8.244 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -148.163721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.163721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.163721 (E_RNA) where: Base-Base interactions energy: -88.227 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.014 local terms energy: -59.921892 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: -0.000 (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: 112 Temperature: 1.350000 Total energy: -129.081367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.081367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.082371 (E_RNA) where: Base-Base interactions energy: -75.640 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.919 local terms energy: -52.524027 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -231.686915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.686915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.720427 (E_RNA) where: Base-Base interactions energy: -152.096 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.682 local terms energy: -78.942121 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -237.311230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.311230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.318331 (E_RNA) where: Base-Base interactions energy: -159.795 where: short stacking energy: -61.433 Base-Backbone interact. energy: -0.006 local terms energy: -77.517282 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -216.621637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.747079 (E_RNA) where: Base-Base interactions energy: -138.288 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.540 local terms energy: -77.919843 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -215.067498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.067498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.067498 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.108 local terms energy: -64.361899 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -8.320 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.100000 Total energy: -153.380467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.380467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.583802 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.017 local terms energy: -69.565611 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -164.423133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.423133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.434563 (E_RNA) where: Base-Base interactions energy: -96.763 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.255 local terms energy: -67.416487 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -157.177961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.177961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.479388 (E_RNA) where: Base-Base interactions energy: -90.557 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.235 local terms energy: -66.687526 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -158.945461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.945461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.864009 (E_RNA) where: Base-Base interactions energy: -102.218 where: short stacking energy: -43.576 Base-Backbone interact. energy: 0.258 local terms energy: -57.904160 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.919 (S_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: 113 Temperature: 1.300000 Total energy: -149.861523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.861523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861523 (E_RNA) where: Base-Base interactions energy: -84.192 where: short stacking energy: -42.247 Base-Backbone interact. energy: -0.137 local terms energy: -65.532434 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: -0.000 (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: 113 Temperature: 1.350000 Total energy: -127.003149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.003149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.052462 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -28.291 Base-Backbone interact. energy: 0.453 local terms energy: -57.442026 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -224.757431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.757431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.075583 (E_RNA) where: Base-Base interactions energy: -151.572 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.006 local terms energy: -73.497155 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -223.618931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.618931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.884551 (E_RNA) where: Base-Base interactions energy: -138.772 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.797 local terms energy: -84.315737 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -229.561792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.561792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.609634 (E_RNA) where: Base-Base interactions energy: -158.240 where: short stacking energy: -59.252 Base-Backbone interact. energy: 1.379 local terms energy: -72.748188 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -212.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.658219 (E_RNA) where: Base-Base interactions energy: -132.752 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.014 local terms energy: -79.893102 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -160.189921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.189921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.721531 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.575 local terms energy: -76.182792 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -146.221884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.221884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562336 (E_RNA) where: Base-Base interactions energy: -81.873 where: short stacking energy: -44.326 Base-Backbone interact. energy: 0.697 local terms energy: -65.386628 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -150.853318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.853318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.893385 (E_RNA) where: Base-Base interactions energy: -90.306 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.306 local terms energy: -60.281598 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -138.088935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.088935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.088935 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.129 local terms energy: -58.694002 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.300000 Total energy: -136.009075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.009075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.180177 (E_RNA) where: Base-Base interactions energy: -77.190 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.805 local terms energy: -58.185423 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -159.852631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.852631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.099451 (E_RNA) where: Base-Base interactions energy: -106.822 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.123 local terms energy: -53.154698 where: bonds (distance) C4'-P energy: -7.039 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -234.102271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.102271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.102271 (E_RNA) where: Base-Base interactions energy: -160.077 where: short stacking energy: -67.899 Base-Backbone interact. energy: 0.542 local terms energy: -74.566645 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -226.559891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.559891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.650180 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.093 local terms energy: -69.020631 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -225.726219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.726219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.799207 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.245 local terms energy: -74.846727 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -170.382872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.382872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.513476 (E_RNA) where: Base-Base interactions energy: -100.243 where: short stacking energy: -38.022 Base-Backbone interact. energy: -0.392 local terms energy: -69.877657 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -195.935746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.935746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.935746 (E_RNA) where: Base-Base interactions energy: -119.976 where: short stacking energy: -56.845 Base-Backbone interact. energy: -0.091 local terms energy: -75.869301 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.150000 Total energy: -162.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.069018 (E_RNA) where: Base-Base interactions energy: -99.911 where: short stacking energy: -41.388 Base-Backbone interact. energy: -0.382 local terms energy: -62.776481 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -138.379980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.379980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.459038 (E_RNA) where: Base-Base interactions energy: -82.385 where: short stacking energy: -37.793 Base-Backbone interact. energy: -0.415 local terms energy: -55.659304 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -143.443313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.443313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.574607 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.346 local terms energy: -58.163769 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -139.529744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.529744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.536828 (E_RNA) where: Base-Base interactions energy: -75.788 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.122 local terms energy: -63.627125 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -138.092764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.092764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.633754 (E_RNA) where: Base-Base interactions energy: -81.122 where: short stacking energy: -30.596 Base-Backbone interact. energy: -0.083 local terms energy: -57.428843 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -236.706073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.706073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.757080 (E_RNA) where: Base-Base interactions energy: -167.378 where: short stacking energy: -64.144 Base-Backbone interact. energy: 4.381 local terms energy: -73.759961 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -213.774587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.774587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.848288 (E_RNA) where: Base-Base interactions energy: -141.117 where: short stacking energy: -59.342 Base-Backbone interact. energy: 1.836 local terms energy: -74.567295 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -211.952565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.952565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.952565 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.012 local terms energy: -65.016798 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.050000 Total energy: -212.251821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.251821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.523821 (E_RNA) where: Base-Base interactions energy: -145.543 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.228 local terms energy: -66.753087 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -196.513044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.513044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.573961 (E_RNA) where: Base-Base interactions energy: -132.302 where: short stacking energy: -65.017 Base-Backbone interact. energy: 0.079 local terms energy: -64.351386 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -166.517267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.517267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.693857 (E_RNA) where: Base-Base interactions energy: -100.521 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.161 local terms energy: -66.011549 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -160.876977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.876977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.095446 (E_RNA) where: Base-Base interactions energy: -95.952 where: short stacking energy: -42.114 Base-Backbone interact. energy: -0.121 local terms energy: -65.022222 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -144.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.838547 (E_RNA) where: Base-Base interactions energy: -91.899 where: short stacking energy: -40.285 Base-Backbone interact. energy: -0.955 local terms energy: -51.984138 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -134.650872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.650872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.650966 (E_RNA) where: Base-Base interactions energy: -76.708 where: short stacking energy: -31.946 Base-Backbone interact. energy: -0.163 local terms energy: -57.779649 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -126.703438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.703438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.703438 (E_RNA) where: Base-Base interactions energy: -73.904 where: short stacking energy: -28.950 Base-Backbone interact. energy: 1.634 local terms energy: -54.433783 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -230.726970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.726970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.896881 (E_RNA) where: Base-Base interactions energy: -161.524 where: short stacking energy: -59.168 Base-Backbone interact. energy: -0.442 local terms energy: -68.930737 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -221.597294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.597294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.707240 (E_RNA) where: Base-Base interactions energy: -145.002 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.806 local terms energy: -75.898841 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -217.173174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.173174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.264322 (E_RNA) where: Base-Base interactions energy: -140.244 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.353 local terms energy: -76.667502 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -194.633118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.735693 (E_RNA) where: Base-Base interactions energy: -127.001 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.004 local terms energy: -67.730797 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -197.499616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.499616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.806955 (E_RNA) where: Base-Base interactions energy: -137.930 where: short stacking energy: -54.199 Base-Backbone interact. energy: -0.311 local terms energy: -59.565667 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -3.083 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -162.840620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.840620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.920278 (E_RNA) where: Base-Base interactions energy: -97.032 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.132 local terms energy: -65.755491 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -148.350813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.350813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.450817 (E_RNA) where: Base-Base interactions energy: -90.473 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.222 local terms energy: -57.755737 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -146.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.847416 (E_RNA) where: Base-Base interactions energy: -84.183 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.112 local terms energy: -62.551768 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -134.550363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.550363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.996138 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -37.899 Base-Backbone interact. energy: -1.253 local terms energy: -58.230208 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -131.251673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.251673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.702986 (E_RNA) where: Base-Base interactions energy: -78.046 where: short stacking energy: -34.621 Base-Backbone interact. energy: 0.886 local terms energy: -54.542444 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -237.409863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.409863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.461549 (E_RNA) where: Base-Base interactions energy: -161.797 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.384 local terms energy: -75.281245 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -223.077901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.405276 (E_RNA) where: Base-Base interactions energy: -153.804 where: short stacking energy: -65.418 Base-Backbone interact. energy: 0.340 local terms energy: -69.941313 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -225.725230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.725230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.804221 (E_RNA) where: Base-Base interactions energy: -147.523 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.054 local terms energy: -78.227792 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -186.933658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.933658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.956660 (E_RNA) where: Base-Base interactions energy: -120.692 where: short stacking energy: -53.642 Base-Backbone interact. energy: -0.081 local terms energy: -66.183613 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -203.439510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.454322 (E_RNA) where: Base-Base interactions energy: -127.884 where: short stacking energy: -48.746 Base-Backbone interact. energy: -0.001 local terms energy: -75.569383 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -152.513477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.513477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.025909 (E_RNA) where: Base-Base interactions energy: -83.485 where: short stacking energy: -39.982 Base-Backbone interact. energy: -0.773 local terms energy: -68.768079 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -149.828550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.828550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.923840 (E_RNA) where: Base-Base interactions energy: -87.367 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.176 local terms energy: -62.381017 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -135.752191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.752191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.785227 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -35.118 Base-Backbone interact. energy: -0.580 local terms energy: -52.152960 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -139.445609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.445609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.563729 (E_RNA) where: Base-Base interactions energy: -85.986 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.175 local terms energy: -53.402957 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -128.715128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.715128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.886059 (E_RNA) where: Base-Base interactions energy: -77.921 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.432 local terms energy: -50.532419 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -3.713 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -234.727536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.727536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.727536 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.002 local terms energy: -84.042943 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -222.623752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044627 (E_RNA) where: Base-Base interactions energy: -147.827 where: short stacking energy: -59.397 Base-Backbone interact. energy: 1.314 local terms energy: -76.531709 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -223.687034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.687034 (E_RNA) where: Base-Base interactions energy: -158.353 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.427 local terms energy: -64.907098 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -1.040 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.050000 Total energy: -191.227911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.413935 (E_RNA) where: Base-Base interactions energy: -132.231 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.314 local terms energy: -58.868654 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -196.390865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.390865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.390865 (E_RNA) where: Base-Base interactions energy: -129.295 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.466 local terms energy: -66.629807 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -163.795944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.795944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.795944 (E_RNA) where: Base-Base interactions energy: -106.358 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.112 local terms energy: -57.325361 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.200000 Total energy: -145.482624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.482624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.574521 (E_RNA) where: Base-Base interactions energy: -87.178 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.117 local terms energy: -58.279578 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -142.531465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.531465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.601238 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.041 local terms energy: -63.488647 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -127.925813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.925813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.021493 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -30.479 Base-Backbone interact. energy: -0.124 local terms energy: -55.467196 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -132.534545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.534545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.565286 (E_RNA) where: Base-Base interactions energy: -75.315 where: short stacking energy: -34.029 Base-Backbone interact. energy: 0.391 local terms energy: -57.641690 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -243.100298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.100298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118286 (E_RNA) where: Base-Base interactions energy: -159.656 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.199 local terms energy: -83.262798 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -227.200200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.200200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.239868 (E_RNA) where: Base-Base interactions energy: -149.616 where: short stacking energy: -59.264 Base-Backbone interact. energy: 0.238 local terms energy: -77.862009 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -215.538363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.538363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.629020 (E_RNA) where: Base-Base interactions energy: -149.884 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.742 local terms energy: -65.003081 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -167.738035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.738035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.738035 (E_RNA) where: Base-Base interactions energy: -101.301 where: short stacking energy: -49.336 Base-Backbone interact. energy: 0.350 local terms energy: -66.787041 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.100000 Total energy: -198.011486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.011486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.025376 (E_RNA) where: Base-Base interactions energy: -128.686 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.151 local terms energy: -69.189154 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -189.890622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.890622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.890622 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -51.593 Base-Backbone interact. energy: -0.000 local terms energy: -66.780573 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.200000 Total energy: -142.766221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.766221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.885767 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -36.391 Base-Backbone interact. energy: -0.288 local terms energy: -48.702960 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -2.037 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -116.684419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.684419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.642141 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -20.388 Base-Backbone interact. energy: -0.035 local terms energy: -56.332752 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: 0.958 (S_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: 120 Temperature: 1.300000 Total energy: -140.517790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.517790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.955848 (E_RNA) where: Base-Base interactions energy: -85.040 where: short stacking energy: -41.808 Base-Backbone interact. energy: -0.042 local terms energy: -55.874152 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -135.737910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.737910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.091900 (E_RNA) where: Base-Base interactions energy: -72.812 where: short stacking energy: -35.902 Base-Backbone interact. energy: 0.328 local terms energy: -63.607532 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -234.450042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.723311 (E_RNA) where: Base-Base interactions energy: -157.149 where: short stacking energy: -63.873 Base-Backbone interact. energy: -0.408 local terms energy: -77.166278 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -223.283550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.283550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646666 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -70.631 Base-Backbone interact. energy: 0.966 local terms energy: -78.362947 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -216.188015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188015 (E_RNA) where: Base-Base interactions energy: -154.509 where: short stacking energy: -68.806 Base-Backbone interact. energy: -1.276 local terms energy: -60.403190 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -192.657564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.657564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.788053 (E_RNA) where: Base-Base interactions energy: -126.024 where: short stacking energy: -57.929 Base-Backbone interact. energy: 0.357 local terms energy: -67.121182 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -224.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.151006 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.001 local terms energy: -76.304280 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -150.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.076359 (E_RNA) where: Base-Base interactions energy: -97.146 where: short stacking energy: -54.661 Base-Backbone interact. energy: 0.061 local terms energy: -52.990566 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -149.112721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.112721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.293658 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.013 local terms energy: -68.360642 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -149.124183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.124183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.405360 (E_RNA) where: Base-Base interactions energy: -89.950 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.089 local terms energy: -59.366417 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -132.686168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.686168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.966581 (E_RNA) where: Base-Base interactions energy: -78.282 where: short stacking energy: -42.219 Base-Backbone interact. energy: -0.053 local terms energy: -54.632091 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -126.161435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.161435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976092 (E_RNA) where: Base-Base interactions energy: -79.680 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.265 local terms energy: -47.030995 where: bonds (distance) C4'-P energy: -3.620 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -231.489233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.585461 (E_RNA) where: Base-Base interactions energy: -155.001 where: short stacking energy: -69.341 Base-Backbone interact. energy: -0.013 local terms energy: -76.570806 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -230.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.915467 (E_RNA) where: Base-Base interactions energy: -151.757 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.033 local terms energy: -79.125992 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -223.162459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162872 (E_RNA) where: Base-Base interactions energy: -156.614 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.265 local terms energy: -66.283442 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -195.221998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.221998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.304914 (E_RNA) where: Base-Base interactions energy: -125.905 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.389 local terms energy: -69.010633 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -156.019889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.019889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.306243 (E_RNA) where: Base-Base interactions energy: -92.506 where: short stacking energy: -45.651 Base-Backbone interact. energy: 0.722 local terms energy: -64.521851 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -199.564010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.564010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.788974 (E_RNA) where: Base-Base interactions energy: -135.150 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.014 local terms energy: -64.625807 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -143.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.093105 (E_RNA) where: Base-Base interactions energy: -87.849 where: short stacking energy: -37.952 Base-Backbone interact. energy: -0.232 local terms energy: -56.012203 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -146.471811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.471811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.471811 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -42.330 Base-Backbone interact. energy: -0.233 local terms energy: -57.278096 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -137.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.338685 (E_RNA) where: Base-Base interactions energy: -79.297 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.099 local terms energy: -57.943018 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -126.720150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.820445 (E_RNA) where: Base-Base interactions energy: -71.213 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.198 local terms energy: -55.409273 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -226.500117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.500117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.500117 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.028 local terms energy: -73.949025 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -229.895855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.895855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.021558 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -62.006 Base-Backbone interact. energy: -0.009 local terms energy: -78.459724 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -223.995312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.049393 (E_RNA) where: Base-Base interactions energy: -156.244 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.186 local terms energy: -67.619554 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -213.787872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.787872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.828741 (E_RNA) where: Base-Base interactions energy: -149.435 where: short stacking energy: -51.473 Base-Backbone interact. energy: 0.043 local terms energy: -64.436478 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -157.623333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.623333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.793766 (E_RNA) where: Base-Base interactions energy: -91.271 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.406 local terms energy: -66.116443 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -200.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.763335 (E_RNA) where: Base-Base interactions energy: -136.950 where: short stacking energy: -55.218 Base-Backbone interact. energy: -1.072 local terms energy: -62.740930 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -143.206289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.206289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.227427 (E_RNA) where: Base-Base interactions energy: -81.954 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.158 local terms energy: -61.115426 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -147.769620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.769620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.847325 (E_RNA) where: Base-Base interactions energy: -91.565 where: short stacking energy: -42.076 Base-Backbone interact. energy: 0.566 local terms energy: -56.847998 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -141.281171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.281171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.281171 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -36.784 Base-Backbone interact. energy: -0.608 local terms energy: -56.990655 where: bonds (distance) C4'-P energy: -7.299 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -131.116500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.116500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.456990 (E_RNA) where: Base-Base interactions energy: -75.581 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.031 local terms energy: -55.844450 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -235.168118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.190559 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.009 local terms energy: -79.223992 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -215.660039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.660039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.771913 (E_RNA) where: Base-Base interactions energy: -145.559 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.099 local terms energy: -70.113415 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -223.003060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.003060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.008541 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -61.982 Base-Backbone interact. energy: -1.055 local terms energy: -73.738288 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -217.808783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.808783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.845443 (E_RNA) where: Base-Base interactions energy: -142.156 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.052 local terms energy: -75.638318 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -202.200260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.200260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.200260 (E_RNA) where: Base-Base interactions energy: -129.694 where: short stacking energy: -57.953 Base-Backbone interact. energy: -0.056 local terms energy: -72.450202 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.150000 Total energy: -153.449473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.449473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.541024 (E_RNA) where: Base-Base interactions energy: -90.653 where: short stacking energy: -47.625 Base-Backbone interact. energy: 0.008 local terms energy: -62.896058 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -193.997928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.997928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.425083 (E_RNA) where: Base-Base interactions energy: -122.123 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.922 local terms energy: -71.380844 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -142.872721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.872721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.872721 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.268 local terms energy: -54.589316 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: -0.000 (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: 124 Temperature: 1.300000 Total energy: -145.882583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.882583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.035844 (E_RNA) where: Base-Base interactions energy: -87.185 where: short stacking energy: -32.651 Base-Backbone interact. energy: -0.018 local terms energy: -58.832502 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -137.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.041637 (E_RNA) where: Base-Base interactions energy: -77.030 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.066 local terms energy: -60.945365 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -232.119383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.119383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.119383 (E_RNA) where: Base-Base interactions energy: -152.743 where: short stacking energy: -63.875 Base-Backbone interact. energy: -0.293 local terms energy: -79.082863 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -226.831612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.882729 (E_RNA) where: Base-Base interactions energy: -146.933 where: short stacking energy: -59.945 Base-Backbone interact. energy: 0.076 local terms energy: -80.025424 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -211.036551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.036551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.036551 (E_RNA) where: Base-Base interactions energy: -133.934 where: short stacking energy: -59.691 Base-Backbone interact. energy: -0.043 local terms energy: -77.059702 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -212.516199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.546964 (E_RNA) where: Base-Base interactions energy: -132.111 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.025 local terms energy: -80.411314 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -198.251515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.251515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.274475 (E_RNA) where: Base-Base interactions energy: -129.559 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.236 local terms energy: -68.479866 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -196.500686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.500686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.689708 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -47.846 Base-Backbone interact. energy: 0.425 local terms energy: -60.976763 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -155.386768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.386768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.607783 (E_RNA) where: Base-Base interactions energy: -91.297 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.215 local terms energy: -64.095943 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -133.545126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.545126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.595297 (E_RNA) where: Base-Base interactions energy: -72.540 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.134 local terms energy: -60.921520 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -135.607276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.607276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.790467 (E_RNA) where: Base-Base interactions energy: -71.414 where: short stacking energy: -31.634 Base-Backbone interact. energy: -1.048 local terms energy: -63.328503 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -137.762959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.762959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.854980 (E_RNA) where: Base-Base interactions energy: -84.224 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.110 local terms energy: -53.520560 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -237.175961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.175961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.196993 (E_RNA) where: Base-Base interactions energy: -165.829 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.089 local terms energy: -71.279095 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -226.513352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.513352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.513352 (E_RNA) where: Base-Base interactions energy: -149.783 where: short stacking energy: -57.392 Base-Backbone interact. energy: -0.563 local terms energy: -76.166869 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.000000 Total energy: -226.782394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.906390 (E_RNA) where: Base-Base interactions energy: -152.920 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.002 local terms energy: -73.984444 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -205.369134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.369134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.422866 (E_RNA) where: Base-Base interactions energy: -133.579 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.147 local terms energy: -71.697351 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -211.615089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615089 (E_RNA) where: Base-Base interactions energy: -141.009 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.304 local terms energy: -70.302465 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: -0.000 (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: 126 Temperature: 1.150000 Total energy: -197.943614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.943614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.047466 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -56.105 Base-Backbone interact. energy: -0.338 local terms energy: -70.099420 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -163.069386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.069386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.076809 (E_RNA) where: Base-Base interactions energy: -97.975 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.817 local terms energy: -64.284725 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -149.574775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.574775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.579509 (E_RNA) where: Base-Base interactions energy: -89.366 where: short stacking energy: -41.624 Base-Backbone interact. energy: -0.204 local terms energy: -60.009038 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -129.422659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.422659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.446416 (E_RNA) where: Base-Base interactions energy: -76.357 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.361 local terms energy: -52.728454 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -128.407834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.407834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426067 (E_RNA) where: Base-Base interactions energy: -82.082 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.261 local terms energy: -46.082760 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -230.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.923462 (E_RNA) where: Base-Base interactions energy: -154.562 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.375 local terms energy: -75.986876 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -223.523461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.523461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.595155 (E_RNA) where: Base-Base interactions energy: -148.013 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.628 local terms energy: -74.953521 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -223.000730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.000730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030875 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -59.839 Base-Backbone interact. energy: -0.076 local terms energy: -74.669109 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -228.299268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.299268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.306728 (E_RNA) where: Base-Base interactions energy: -147.541 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.001 local terms energy: -80.764921 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -202.907312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.907312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.953529 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.493 local terms energy: -69.771350 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -193.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.178336 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.033 local terms energy: -68.509778 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -137.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.901687 (E_RNA) where: Base-Base interactions energy: -77.504 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.131 local terms energy: -60.266633 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -149.330515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.330515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.399359 (E_RNA) where: Base-Base interactions energy: -82.006 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.138 local terms energy: -67.255605 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -137.637045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.637045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.487904 (E_RNA) where: Base-Base interactions energy: -77.358 where: short stacking energy: -40.711 Base-Backbone interact. energy: 0.060 local terms energy: -61.189888 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -139.012944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.012944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.038870 (E_RNA) where: Base-Base interactions energy: -84.254 where: short stacking energy: -41.760 Base-Backbone interact. energy: 1.553 local terms energy: -56.338610 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -233.715111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.813292 (E_RNA) where: Base-Base interactions energy: -151.795 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.474 local terms energy: -81.544035 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -229.460552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.460552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.460552 (E_RNA) where: Base-Base interactions energy: -146.983 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.002 local terms energy: -82.475741 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -222.478991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889770 (E_RNA) where: Base-Base interactions energy: -152.217 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.002 local terms energy: -70.671165 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -215.899338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922365 (E_RNA) where: Base-Base interactions energy: -149.925 where: short stacking energy: -55.098 Base-Backbone interact. energy: -0.388 local terms energy: -65.608988 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -205.024185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.024185 (E_RNA) where: Base-Base interactions energy: -133.759 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.348 local terms energy: -70.917453 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -193.680112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.680112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.681493 (E_RNA) where: Base-Base interactions energy: -124.635 where: short stacking energy: -46.070 Base-Backbone interact. energy: -0.510 local terms energy: -68.536017 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -148.543126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.543126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.584419 (E_RNA) where: Base-Base interactions energy: -94.611 where: short stacking energy: -51.092 Base-Backbone interact. energy: -0.050 local terms energy: -53.922954 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -171.258241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.258241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.275054 (E_RNA) where: Base-Base interactions energy: -112.025 where: short stacking energy: -46.155 Base-Backbone interact. energy: 0.419 local terms energy: -59.668754 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -147.122217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.122217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.244705 (E_RNA) where: Base-Base interactions energy: -84.834 where: short stacking energy: -43.348 Base-Backbone interact. energy: -0.071 local terms energy: -62.339369 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -146.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.377904 (E_RNA) where: Base-Base interactions energy: -99.073 where: short stacking energy: -34.148 Base-Backbone interact. energy: -1.314 local terms energy: -45.990907 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -229.631712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.631712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.689826 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.014 local terms energy: -77.359591 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -233.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.847858 (E_RNA) where: Base-Base interactions energy: -150.260 where: short stacking energy: -66.024 Base-Backbone interact. energy: -0.014 local terms energy: -83.574084 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -223.964843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.964843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.274563 (E_RNA) where: Base-Base interactions energy: -162.814 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.364 local terms energy: -61.096706 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -230.510907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.530889 (E_RNA) where: Base-Base interactions energy: -149.723 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.003 local terms energy: -80.804890 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -202.915151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.915151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030491 (E_RNA) where: Base-Base interactions energy: -123.837 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.053 local terms energy: -79.140776 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -198.069150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.069150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.069150 (E_RNA) where: Base-Base interactions energy: -135.234 where: short stacking energy: -55.007 Base-Backbone interact. energy: 0.673 local terms energy: -63.507640 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: -0.000 (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: 129 Temperature: 1.200000 Total energy: -189.432084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.432084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.489379 (E_RNA) where: Base-Base interactions energy: -120.757 where: short stacking energy: -53.061 Base-Backbone interact. energy: -0.211 local terms energy: -68.521405 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -135.529171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.529171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.560398 (E_RNA) where: Base-Base interactions energy: -83.975 where: short stacking energy: -38.731 Base-Backbone interact. energy: 3.632 local terms energy: -55.217976 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -157.840773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.840773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.364665 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -46.673 Base-Backbone interact. energy: -0.112 local terms energy: -60.663789 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -131.192363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.192363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.192363 (E_RNA) where: Base-Base interactions energy: -78.874 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.528 local terms energy: -51.789993 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -234.179086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.179086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.189152 (E_RNA) where: Base-Base interactions energy: -166.168 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.463 local terms energy: -67.558199 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -224.152873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.152873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.152873 (E_RNA) where: Base-Base interactions energy: -147.712 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.080 local terms energy: -76.360897 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -227.350893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.350893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.354865 (E_RNA) where: Base-Base interactions energy: -153.133 where: short stacking energy: -54.129 Base-Backbone interact. energy: -1.711 local terms energy: -72.511545 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -210.542466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.542466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.544329 (E_RNA) where: Base-Base interactions energy: -130.376 where: short stacking energy: -63.752 Base-Backbone interact. energy: -0.094 local terms energy: -80.074414 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -196.810136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.810136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.837781 (E_RNA) where: Base-Base interactions energy: -127.749 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.013 local terms energy: -69.075019 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -194.246526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.246526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.285946 (E_RNA) where: Base-Base interactions energy: -124.432 where: short stacking energy: -54.699 Base-Backbone interact. energy: 0.375 local terms energy: -70.229598 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -195.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.127877 (E_RNA) where: Base-Base interactions energy: -133.478 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.142 local terms energy: -61.508176 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -167.959569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.959569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.202598 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.007 local terms energy: -59.119024 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -129.578708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.578708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.671186 (E_RNA) where: Base-Base interactions energy: -79.487 where: short stacking energy: -33.057 Base-Backbone interact. energy: -1.178 local terms energy: -49.006399 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -147.158847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.158847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.679718 (E_RNA) where: Base-Base interactions energy: -85.936 where: short stacking energy: -41.018 Base-Backbone interact. energy: 0.537 local terms energy: -64.281043 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -233.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.452238 (E_RNA) where: Base-Base interactions energy: -162.037 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.606 local terms energy: -70.809329 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -230.135732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.158184 (E_RNA) where: Base-Base interactions energy: -158.185 where: short stacking energy: -66.356 Base-Backbone interact. energy: 0.205 local terms energy: -72.178341 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -225.072141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.072141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.082683 (E_RNA) where: Base-Base interactions energy: -159.594 where: short stacking energy: -62.931 Base-Backbone interact. energy: -0.007 local terms energy: -65.481689 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -209.336243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.336243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.393527 (E_RNA) where: Base-Base interactions energy: -134.484 where: short stacking energy: -66.042 Base-Backbone interact. energy: 1.289 local terms energy: -76.198889 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -200.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.621008 (E_RNA) where: Base-Base interactions energy: -132.163 where: short stacking energy: -53.079 Base-Backbone interact. energy: 2.306 local terms energy: -70.763390 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -180.487792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.506478 (E_RNA) where: Base-Base interactions energy: -117.340 where: short stacking energy: -48.140 Base-Backbone interact. energy: -0.459 local terms energy: -62.707531 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -188.209040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.209040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.389859 (E_RNA) where: Base-Base interactions energy: -118.831 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.055 local terms energy: -69.504182 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -183.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.694187 (E_RNA) where: Base-Base interactions energy: -114.573 where: short stacking energy: -50.905 Base-Backbone interact. energy: -0.034 local terms energy: -69.087231 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -130.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.328759 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.162 local terms energy: -61.673606 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -122.223386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.223386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.620064 (E_RNA) where: Base-Base interactions energy: -65.857 where: short stacking energy: -40.476 Base-Backbone interact. energy: 1.340 local terms energy: -58.103756 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -2.487 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -223.408176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.408176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452494 (E_RNA) where: Base-Base interactions energy: -157.737 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.186 local terms energy: -65.529295 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -227.349381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.349381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.361468 (E_RNA) where: Base-Base interactions energy: -154.493 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.016 local terms energy: -72.852280 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -223.233302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.233302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.369150 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.002 local terms energy: -74.990728 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -203.970764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.970764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.089579 (E_RNA) where: Base-Base interactions energy: -133.169 where: short stacking energy: -59.366 Base-Backbone interact. energy: -0.330 local terms energy: -70.590832 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -162.421987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.421987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.484306 (E_RNA) where: Base-Base interactions energy: -97.728 where: short stacking energy: -49.500 Base-Backbone interact. energy: -0.007 local terms energy: -64.749204 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -177.892367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.892367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.032418 (E_RNA) where: Base-Base interactions energy: -111.805 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.086 local terms energy: -66.142214 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -200.438835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.438835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.755051 (E_RNA) where: Base-Base interactions energy: -127.556 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.258 local terms energy: -72.941053 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -160.864028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.864028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.907225 (E_RNA) where: Base-Base interactions energy: -103.214 where: short stacking energy: -43.490 Base-Backbone interact. energy: -0.661 local terms energy: -57.032668 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -144.322085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.322085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.352803 (E_RNA) where: Base-Base interactions energy: -92.751 where: short stacking energy: -35.005 Base-Backbone interact. energy: 0.129 local terms energy: -51.730545 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -121.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.279135 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -23.332 Base-Backbone interact. energy: 0.688 local terms energy: -49.912765 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -218.109679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.109679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.132788 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.033 local terms energy: -74.856682 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -229.455026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.455026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.455026 (E_RNA) where: Base-Base interactions energy: -147.312 where: short stacking energy: -54.350 Base-Backbone interact. energy: -0.013 local terms energy: -82.129864 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.000000 Total energy: -206.081582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.081582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.169918 (E_RNA) where: Base-Base interactions energy: -136.017 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.097 local terms energy: -70.055571 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -210.869464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.869464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.904339 (E_RNA) where: Base-Base interactions energy: -133.613 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.034 local terms energy: -77.257605 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -152.636252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.636252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074794 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -48.285 Base-Backbone interact. energy: 0.978 local terms energy: -64.980987 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -11.390 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -195.476798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.476798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.522001 (E_RNA) where: Base-Base interactions energy: -119.406 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.836 local terms energy: -75.279355 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -167.302884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.302884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.418639 (E_RNA) where: Base-Base interactions energy: -94.434 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.021 local terms energy: -72.963411 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -139.816797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.816797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.277160 (E_RNA) where: Base-Base interactions energy: -76.387 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.059 local terms energy: -63.830660 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -127.539957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.539957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.587793 (E_RNA) where: Base-Base interactions energy: -69.351 where: short stacking energy: -33.013 Base-Backbone interact. energy: -0.120 local terms energy: -58.116944 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -126.327035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.327035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461961 (E_RNA) where: Base-Base interactions energy: -68.244 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.112 local terms energy: -58.106240 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -228.708830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.708830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.736326 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.084 local terms energy: -78.712459 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -231.235515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.235515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.451837 (E_RNA) where: Base-Base interactions energy: -159.400 where: short stacking energy: -62.518 Base-Backbone interact. energy: 0.225 local terms energy: -72.276755 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -226.455281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.455281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503821 (E_RNA) where: Base-Base interactions energy: -158.297 where: short stacking energy: -62.214 Base-Backbone interact. energy: -0.002 local terms energy: -68.205011 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -212.027095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.027095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.181595 (E_RNA) where: Base-Base interactions energy: -143.052 where: short stacking energy: -54.089 Base-Backbone interact. energy: -1.143 local terms energy: -67.987095 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -214.431451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.431451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.717407 (E_RNA) where: Base-Base interactions energy: -148.196 where: short stacking energy: -58.017 Base-Backbone interact. energy: -0.232 local terms energy: -66.289184 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -155.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.109034 (E_RNA) where: Base-Base interactions energy: -97.211 where: short stacking energy: -43.263 Base-Backbone interact. energy: 0.496 local terms energy: -58.393462 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -151.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.013973 (E_RNA) where: Base-Base interactions energy: -94.339 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.189 local terms energy: -57.486366 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -143.134466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.134466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.499269 (E_RNA) where: Base-Base interactions energy: -83.728 where: short stacking energy: -39.881 Base-Backbone interact. energy: 1.763 local terms energy: -61.534012 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -130.756575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.756575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.756575 (E_RNA) where: Base-Base interactions energy: -75.468 where: short stacking energy: -34.178 Base-Backbone interact. energy: -0.165 local terms energy: -55.123546 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -129.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.355178 (E_RNA) where: Base-Base interactions energy: -79.293 where: short stacking energy: -35.205 Base-Backbone interact. energy: -1.610 local terms energy: -49.452651 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -236.886332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.886332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.917199 (E_RNA) where: Base-Base interactions energy: -158.327 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.035 local terms energy: -78.555500 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -228.115972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.115972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.252768 (E_RNA) where: Base-Base interactions energy: -149.663 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.009 local terms energy: -78.581189 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -224.721606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.721606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.957879 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.140 local terms energy: -74.110398 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -214.481001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.481001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.550331 (E_RNA) where: Base-Base interactions energy: -152.295 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.015 local terms energy: -62.240317 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -215.892138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.892138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.917180 (E_RNA) where: Base-Base interactions energy: -144.946 where: short stacking energy: -62.409 Base-Backbone interact. energy: 1.495 local terms energy: -72.466793 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -151.535250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.535250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.596775 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -46.237 Base-Backbone interact. energy: -0.636 local terms energy: -56.120288 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -153.233762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.233762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.262439 (E_RNA) where: Base-Base interactions energy: -89.317 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.074 local terms energy: -63.871432 where: bonds (distance) C4'-P energy: -5.929 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -146.522654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.522654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.792856 (E_RNA) where: Base-Base interactions energy: -83.269 where: short stacking energy: -38.752 Base-Backbone interact. energy: -0.630 local terms energy: -62.894188 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -133.102117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.102117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.273563 (E_RNA) where: Base-Base interactions energy: -80.355 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.171 local terms energy: -52.747438 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -140.087091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.087091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.671982 (E_RNA) where: Base-Base interactions energy: -85.603 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.135 local terms energy: -54.934254 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -2.309 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -237.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.663192 (E_RNA) where: Base-Base interactions energy: -160.977 where: short stacking energy: -65.279 Base-Backbone interact. energy: -0.124 local terms energy: -76.562175 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -222.450232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751318 (E_RNA) where: Base-Base interactions energy: -149.925 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.281 local terms energy: -72.545697 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -215.957180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.957180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.977497 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -63.383 Base-Backbone interact. energy: -0.013 local terms energy: -65.986808 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -217.692475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.692475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.975634 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.095 local terms energy: -74.502902 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -157.396461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.396461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.396461 (E_RNA) where: Base-Base interactions energy: -85.995 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.189 local terms energy: -71.212550 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: -0.000 (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: 136 Temperature: 1.150000 Total energy: -190.973886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.973886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.973886 (E_RNA) where: Base-Base interactions energy: -126.236 where: short stacking energy: -48.937 Base-Backbone interact. energy: 0.026 local terms energy: -64.762991 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: -0.000 (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: 136 Temperature: 1.200000 Total energy: -144.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.843090 (E_RNA) where: Base-Base interactions energy: -85.139 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.184 local terms energy: -59.520005 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -133.444508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.444508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.739443 (E_RNA) where: Base-Base interactions energy: -76.263 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.251 local terms energy: -57.225491 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -133.278121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.437094 (E_RNA) where: Base-Base interactions energy: -78.777 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.478 local terms energy: -54.182519 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -8.207 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -141.208329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.208329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.212004 (E_RNA) where: Base-Base interactions energy: -88.138 where: short stacking energy: -40.463 Base-Backbone interact. energy: -0.089 local terms energy: -52.985686 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -234.128573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.128573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.341826 (E_RNA) where: Base-Base interactions energy: -158.431 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.736 local terms energy: -75.175376 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -228.267639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.267639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.271113 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.002 local terms energy: -73.709083 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -231.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.220135 (E_RNA) where: Base-Base interactions energy: -151.941 where: short stacking energy: -63.604 Base-Backbone interact. energy: -0.000 local terms energy: -79.278593 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.050000 Total energy: -208.910038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.910038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.006432 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.139 local terms energy: -73.433458 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -151.955487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.955487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.972603 (E_RNA) where: Base-Base interactions energy: -93.527 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.150 local terms energy: -58.295595 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -198.291815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.291815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.885844 (E_RNA) where: Base-Base interactions energy: -128.294 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.842 local terms energy: -69.750232 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.594 (S_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: 137 Temperature: 1.200000 Total energy: -164.471183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.471183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.687402 (E_RNA) where: Base-Base interactions energy: -102.655 where: short stacking energy: -45.761 Base-Backbone interact. energy: 0.689 local terms energy: -62.721685 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -150.451474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.451474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.556700 (E_RNA) where: Base-Base interactions energy: -87.555 where: short stacking energy: -40.326 Base-Backbone interact. energy: -0.116 local terms energy: -62.885243 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -139.518174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.518174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.629595 (E_RNA) where: Base-Base interactions energy: -81.900 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.158 local terms energy: -57.571633 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -141.869158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.869158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.990043 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -36.719 Base-Backbone interact. energy: -0.056 local terms energy: -55.978663 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -234.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.406390 (E_RNA) where: Base-Base interactions energy: -156.911 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.048 local terms energy: -77.447272 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -223.499839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567080 (E_RNA) where: Base-Base interactions energy: -155.602 where: short stacking energy: -62.654 Base-Backbone interact. energy: -0.118 local terms energy: -67.846767 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -213.240165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.240165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.241725 (E_RNA) where: Base-Base interactions energy: -141.912 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.068 local terms energy: -71.261668 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -220.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.331995 (E_RNA) where: Base-Base interactions energy: -150.255 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.013 local terms energy: -70.064915 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -200.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984974 (E_RNA) where: Base-Base interactions energy: -127.799 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.105 local terms energy: -73.081498 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -140.032128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.032128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.087788 (E_RNA) where: Base-Base interactions energy: -87.840 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.166 local terms energy: -52.081421 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -143.431940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.431940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.516998 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.004 local terms energy: -61.754832 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -155.281153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.378345 (E_RNA) where: Base-Base interactions energy: -88.107 where: short stacking energy: -43.827 Base-Backbone interact. energy: -0.600 local terms energy: -66.671824 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -136.073240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.073240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.093631 (E_RNA) where: Base-Base interactions energy: -83.338 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.083 local terms energy: -52.672407 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -2.262 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -137.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.000055 (E_RNA) where: Base-Base interactions energy: -82.708 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.011 local terms energy: -55.281585 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -223.560550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.560550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.634488 (E_RNA) where: Base-Base interactions energy: -141.175 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.499 local terms energy: -81.960073 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -229.829996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.829996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879466 (E_RNA) where: Base-Base interactions energy: -153.714 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.011 local terms energy: -76.155146 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -214.654978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.654978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.681004 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.271 local terms energy: -73.402506 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -217.551905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.551905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.601480 (E_RNA) where: Base-Base interactions energy: -145.831 where: short stacking energy: -56.039 Base-Backbone interact. energy: 0.137 local terms energy: -71.907549 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -215.138261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.138261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.250861 (E_RNA) where: Base-Base interactions energy: -144.982 where: short stacking energy: -64.452 Base-Backbone interact. energy: -1.122 local terms energy: -69.146771 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -164.388743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.388743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456553 (E_RNA) where: Base-Base interactions energy: -104.618 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.113 local terms energy: -59.725786 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -147.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.666020 (E_RNA) where: Base-Base interactions energy: -84.810 where: short stacking energy: -38.004 Base-Backbone interact. energy: -0.898 local terms energy: -61.958307 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -142.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.901127 (E_RNA) where: Base-Base interactions energy: -91.585 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.497 local terms energy: -50.819470 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -138.908700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.908700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.067815 (E_RNA) where: Base-Base interactions energy: -83.144 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.902 local terms energy: -55.022485 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -0.346 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -133.325045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.325045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.487809 (E_RNA) where: Base-Base interactions energy: -83.299 where: short stacking energy: -40.981 Base-Backbone interact. energy: -0.246 local terms energy: -49.943232 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -240.762444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.762444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.784497 (E_RNA) where: Base-Base interactions energy: -167.558 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.082 local terms energy: -73.144251 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -218.921754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.921754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.921754 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -61.973 Base-Backbone interact. energy: 0.281 local terms energy: -71.878049 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.000000 Total energy: -222.709072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.709072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.713117 (E_RNA) where: Base-Base interactions energy: -148.667 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.021 local terms energy: -74.025042 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -218.020753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.539063 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -64.025 Base-Backbone interact. energy: 0.780 local terms energy: -70.077638 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -198.335070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.335070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.445204 (E_RNA) where: Base-Base interactions energy: -133.546 where: short stacking energy: -47.566 Base-Backbone interact. energy: -0.157 local terms energy: -64.742299 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -156.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.195380 (E_RNA) where: Base-Base interactions energy: -85.612 where: short stacking energy: -38.557 Base-Backbone interact. energy: -0.043 local terms energy: -70.540492 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -162.046064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.046064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.275894 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.025 local terms energy: -68.315470 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -137.232682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.232682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.353252 (E_RNA) where: Base-Base interactions energy: -76.515 where: short stacking energy: -32.887 Base-Backbone interact. energy: 0.298 local terms energy: -61.135575 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -136.022061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.022061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.108556 (E_RNA) where: Base-Base interactions energy: -80.471 where: short stacking energy: -38.194 Base-Backbone interact. energy: -0.480 local terms energy: -55.157559 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -138.486077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.486077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.531432 (E_RNA) where: Base-Base interactions energy: -78.202 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.206 local terms energy: -60.123908 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -232.353512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.353512 (E_RNA) where: Base-Base interactions energy: -159.099 where: short stacking energy: -58.192 Base-Backbone interact. energy: -0.950 local terms energy: -72.305422 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 0.950000 Total energy: -225.856118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.856118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.856118 (E_RNA) where: Base-Base interactions energy: -146.408 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.102 local terms energy: -79.345489 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -218.596933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611294 (E_RNA) where: Base-Base interactions energy: -139.244 where: short stacking energy: -60.333 Base-Backbone interact. energy: -0.004 local terms energy: -79.363296 where: bonds (distance) C4'-P energy: -7.478 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -216.351835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.351835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.368146 (E_RNA) where: Base-Base interactions energy: -148.889 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.784 local terms energy: -66.695692 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -202.461994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.461994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.526080 (E_RNA) where: Base-Base interactions energy: -135.087 where: short stacking energy: -55.894 Base-Backbone interact. energy: 0.500 local terms energy: -67.939305 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -151.632043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.652638 (E_RNA) where: Base-Base interactions energy: -88.192 where: short stacking energy: -34.796 Base-Backbone interact. energy: -0.543 local terms energy: -62.917901 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -201.658269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.658269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.658269 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -59.224 Base-Backbone interact. energy: -0.006 local terms energy: -56.248613 where: bonds (distance) C4'-P energy: -5.309 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: -0.000 (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: 141 Temperature: 1.250000 Total energy: -142.461178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.461178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.461178 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.051 local terms energy: -55.909620 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -142.126192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.180850 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.207 local terms energy: -63.264263 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -131.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.400969 (E_RNA) where: Base-Base interactions energy: -80.083 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.964 local terms energy: -50.354308 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -2.169 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -227.459402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.459402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.523789 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.100 local terms energy: -69.259346 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -224.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.211834 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -62.088 Base-Backbone interact. energy: 0.820 local terms energy: -69.134505 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -223.839596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.839596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.926561 (E_RNA) where: Base-Base interactions energy: -151.967 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.048 local terms energy: -71.911567 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -212.471582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.471582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.654809 (E_RNA) where: Base-Base interactions energy: -141.101 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.044 local terms energy: -71.510259 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -208.675579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.675579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.675579 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.041 local terms energy: -70.016776 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -162.716878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.716878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.876568 (E_RNA) where: Base-Base interactions energy: -90.326 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.204 local terms energy: -72.346441 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -185.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.318207 (E_RNA) where: Base-Base interactions energy: -126.642 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.026 local terms energy: -58.649702 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -140.354166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.354166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.507714 (E_RNA) where: Base-Base interactions energy: -81.049 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.188 local terms energy: -59.270635 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -138.172748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.172748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.186154 (E_RNA) where: Base-Base interactions energy: -86.985 where: short stacking energy: -36.829 Base-Backbone interact. energy: -0.229 local terms energy: -50.972494 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -142.423147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.423147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.559038 (E_RNA) where: Base-Base interactions energy: -91.447 where: short stacking energy: -42.789 Base-Backbone interact. energy: -0.177 local terms energy: -50.934610 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -234.870114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.870114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.870114 (E_RNA) where: Base-Base interactions energy: -164.460 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.113 local terms energy: -70.296699 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -227.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.420615 (E_RNA) where: Base-Base interactions energy: -145.243 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.031 local terms energy: -82.146269 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -217.405698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.405698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.493573 (E_RNA) where: Base-Base interactions energy: -140.875 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.179 local terms energy: -76.440368 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -217.693556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.693556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.705357 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -63.612 Base-Backbone interact. energy: -0.024 local terms energy: -73.619170 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -203.480066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.480066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.480066 (E_RNA) where: Base-Base interactions energy: -133.722 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.320 local terms energy: -69.438664 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -196.988769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.988769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.032393 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.079 local terms energy: -75.181693 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -184.175479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.282732 (E_RNA) where: Base-Base interactions energy: -121.732 where: short stacking energy: -57.032 Base-Backbone interact. energy: -0.068 local terms energy: -62.483285 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -145.919746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.919746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.073866 (E_RNA) where: Base-Base interactions energy: -85.480 where: short stacking energy: -43.820 Base-Backbone interact. energy: -0.033 local terms energy: -60.561590 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -140.416908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.445555 (E_RNA) where: Base-Base interactions energy: -96.630 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.385 local terms energy: -43.431258 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -8.063 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -146.079225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.079225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.299077 (E_RNA) where: Base-Base interactions energy: -85.826 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.019 local terms energy: -60.454409 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -232.488859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.488859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494771 (E_RNA) where: Base-Base interactions energy: -154.905 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.644 local terms energy: -76.946026 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -225.964123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.964123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.205287 (E_RNA) where: Base-Base interactions energy: -156.451 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.622 local terms energy: -69.131672 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -225.377139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.468143 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.002 local terms energy: -79.422487 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -216.412514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.412514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.592767 (E_RNA) where: Base-Base interactions energy: -143.689 where: short stacking energy: -59.032 Base-Backbone interact. energy: -0.108 local terms energy: -72.795280 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -205.888752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.888752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.928349 (E_RNA) where: Base-Base interactions energy: -135.005 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.149 local terms energy: -70.775248 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -190.333983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.333983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.688482 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.136 local terms energy: -64.064430 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -149.948709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.948709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.982319 (E_RNA) where: Base-Base interactions energy: -91.175 where: short stacking energy: -49.653 Base-Backbone interact. energy: -1.342 local terms energy: -57.465893 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -152.630828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.630828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.707284 (E_RNA) where: Base-Base interactions energy: -103.160 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.476 local terms energy: -49.070711 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -149.269826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.269826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.289585 (E_RNA) where: Base-Base interactions energy: -91.841 where: short stacking energy: -43.025 Base-Backbone interact. energy: -0.236 local terms energy: -57.212799 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -128.401087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.401087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.401438 (E_RNA) where: Base-Base interactions energy: -78.652 where: short stacking energy: -34.139 Base-Backbone interact. energy: -0.534 local terms energy: -49.215982 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -229.771262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.771262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.771262 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.422 local terms energy: -68.982274 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: -0.000 (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: 145 Temperature: 0.950000 Total energy: -230.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.078758 (E_RNA) where: Base-Base interactions energy: -158.599 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.289 local terms energy: -71.190581 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -223.183749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.183749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.285929 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.029 local terms energy: -73.798534 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -224.375309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.375309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.450650 (E_RNA) where: Base-Base interactions energy: -151.119 where: short stacking energy: -49.117 Base-Backbone interact. energy: -0.079 local terms energy: -73.252580 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -202.872225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.872225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.872225 (E_RNA) where: Base-Base interactions energy: -135.651 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.020 local terms energy: -67.202041 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: -0.000 (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: 145 Temperature: 1.150000 Total energy: -206.447857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.447857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.485467 (E_RNA) where: Base-Base interactions energy: -133.022 where: short stacking energy: -50.080 Base-Backbone interact. energy: -0.184 local terms energy: -73.279481 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -150.721094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.721094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.797684 (E_RNA) where: Base-Base interactions energy: -87.961 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.011 local terms energy: -62.825536 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -147.790113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.790113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.897885 (E_RNA) where: Base-Base interactions energy: -92.851 where: short stacking energy: -40.359 Base-Backbone interact. energy: 0.374 local terms energy: -55.421079 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -136.051841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.051841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.397850 (E_RNA) where: Base-Base interactions energy: -77.511 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.132 local terms energy: -58.754712 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -138.177782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.177782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.655114 (E_RNA) where: Base-Base interactions energy: -87.230 where: short stacking energy: -31.038 Base-Backbone interact. energy: -0.215 local terms energy: -51.210910 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -2.473 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -231.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.821860 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.328 local terms energy: -78.156937 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -235.393701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.393701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462348 (E_RNA) where: Base-Base interactions energy: -160.974 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.869 local terms energy: -73.619429 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -219.235477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.235477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.347327 (E_RNA) where: Base-Base interactions energy: -145.688 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.053 local terms energy: -73.606479 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -215.408875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.562228 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.016 local terms energy: -68.921047 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -201.073377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.073377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.081200 (E_RNA) where: Base-Base interactions energy: -129.401 where: short stacking energy: -52.623 Base-Backbone interact. energy: -0.676 local terms energy: -71.004099 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -194.206970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.206970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.209996 (E_RNA) where: Base-Base interactions energy: -124.506 where: short stacking energy: -53.845 Base-Backbone interact. energy: -0.312 local terms energy: -69.391815 where: bonds (distance) C4'-P energy: -8.875 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -161.231262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.231262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.233736 (E_RNA) where: Base-Base interactions energy: -96.595 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.176 local terms energy: -64.462039 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -140.812292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.812292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.826672 (E_RNA) where: Base-Base interactions energy: -82.096 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.372 local terms energy: -58.358353 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -157.821642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.821642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.858769 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -40.362 Base-Backbone interact. energy: 1.534 local terms energy: -64.885293 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -143.206482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.206482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.333413 (E_RNA) where: Base-Base interactions energy: -83.495 where: short stacking energy: -33.555 Base-Backbone interact. energy: 3.249 local terms energy: -63.087243 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -228.085977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.085977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.175307 (E_RNA) where: Base-Base interactions energy: -149.927 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.006 local terms energy: -78.242826 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -218.485366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.485366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.517482 (E_RNA) where: Base-Base interactions energy: -141.419 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.365 local terms energy: -76.733322 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -228.353300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.353300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.365190 (E_RNA) where: Base-Base interactions energy: -145.180 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.118 local terms energy: -83.067197 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -212.151286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.151286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309827 (E_RNA) where: Base-Base interactions energy: -129.685 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.628 local terms energy: -81.997571 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -215.910378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.910378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.948683 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.134 local terms energy: -68.648913 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -203.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.832098 (E_RNA) where: Base-Base interactions energy: -134.265 where: short stacking energy: -60.141 Base-Backbone interact. energy: -0.828 local terms energy: -68.738543 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -154.671841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.671841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.694837 (E_RNA) where: Base-Base interactions energy: -94.370 where: short stacking energy: -45.174 Base-Backbone interact. energy: 1.668 local terms energy: -61.992841 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -135.698966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.698966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.847567 (E_RNA) where: Base-Base interactions energy: -78.822 where: short stacking energy: -37.575 Base-Backbone interact. energy: 0.185 local terms energy: -57.211328 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -148.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.513194 (E_RNA) where: Base-Base interactions energy: -89.221 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.253 local terms energy: -59.039358 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -148.197584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.197584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.226725 (E_RNA) where: Base-Base interactions energy: -96.539 where: short stacking energy: -45.457 Base-Backbone interact. energy: 1.128 local terms energy: -52.816176 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -235.948892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.948892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.269189 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.552 local terms energy: -75.530403 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -229.540250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.540250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.689216 (E_RNA) where: Base-Base interactions energy: -154.192 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.330 local terms energy: -75.166780 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -212.378335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.378335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.436966 (E_RNA) where: Base-Base interactions energy: -141.952 where: short stacking energy: -60.625 Base-Backbone interact. energy: -0.001 local terms energy: -70.483644 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -217.385777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.411842 (E_RNA) where: Base-Base interactions energy: -148.381 where: short stacking energy: -71.590 Base-Backbone interact. energy: 0.544 local terms energy: -69.575485 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -210.447740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.447740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.456776 (E_RNA) where: Base-Base interactions energy: -145.491 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.382 local terms energy: -64.583359 where: bonds (distance) C4'-P energy: -7.291 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -210.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.941496 (E_RNA) where: Base-Base interactions energy: -146.820 where: short stacking energy: -54.368 Base-Backbone interact. energy: -0.002 local terms energy: -64.119085 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -145.292446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.314218 (E_RNA) where: Base-Base interactions energy: -95.734 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.401 local terms energy: -49.178911 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -151.997652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.997652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.026903 (E_RNA) where: Base-Base interactions energy: -95.465 where: short stacking energy: -51.002 Base-Backbone interact. energy: -0.009 local terms energy: -56.552494 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -141.555001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.555001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.565337 (E_RNA) where: Base-Base interactions energy: -81.331 where: short stacking energy: -35.570 Base-Backbone interact. energy: -0.023 local terms energy: -60.211807 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -137.512261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.512261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.905625 (E_RNA) where: Base-Base interactions energy: -82.716 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.156 local terms energy: -55.034113 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -227.495873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.495873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.495873 (E_RNA) where: Base-Base interactions energy: -154.134 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.764 local terms energy: -72.597310 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -222.606269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.634181 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.083 local terms energy: -73.746234 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -214.618664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.618664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.629763 (E_RNA) where: Base-Base interactions energy: -138.283 where: short stacking energy: -67.129 Base-Backbone interact. energy: -0.792 local terms energy: -75.554936 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -205.965113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.965113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.307665 (E_RNA) where: Base-Base interactions energy: -132.078 where: short stacking energy: -54.330 Base-Backbone interact. energy: 0.120 local terms energy: -74.349539 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -217.116201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.116201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.209539 (E_RNA) where: Base-Base interactions energy: -137.044 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.007 local terms energy: -80.157697 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -219.201422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.201422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.284017 (E_RNA) where: Base-Base interactions energy: -156.221 where: short stacking energy: -60.484 Base-Backbone interact. energy: 0.779 local terms energy: -63.841884 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -147.266201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.266201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.382788 (E_RNA) where: Base-Base interactions energy: -93.294 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.056 local terms energy: -54.032614 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -149.916652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.916652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.932939 (E_RNA) where: Base-Base interactions energy: -87.183 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.507 local terms energy: -62.243623 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -143.952507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.018612 (E_RNA) where: Base-Base interactions energy: -84.523 where: short stacking energy: -40.486 Base-Backbone interact. energy: 1.663 local terms energy: -61.158606 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -139.314900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.314900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.344656 (E_RNA) where: Base-Base interactions energy: -88.204 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.141 local terms energy: -51.000065 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -227.172509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.172509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.172509 (E_RNA) where: Base-Base interactions energy: -156.929 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.003 local terms energy: -70.240150 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -228.963811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.963811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026150 (E_RNA) where: Base-Base interactions energy: -152.096 where: short stacking energy: -61.708 Base-Backbone interact. energy: 0.397 local terms energy: -77.326988 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -229.392169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.392169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528986 (E_RNA) where: Base-Base interactions energy: -153.558 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.089 local terms energy: -75.882074 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -217.389491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.389491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.447151 (E_RNA) where: Base-Base interactions energy: -142.396 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.002 local terms energy: -75.048751 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -217.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.288699 (E_RNA) where: Base-Base interactions energy: -147.441 where: short stacking energy: -61.424 Base-Backbone interact. energy: -0.018 local terms energy: -69.829813 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -208.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.615088 (E_RNA) where: Base-Base interactions energy: -139.328 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.002 local terms energy: -69.285074 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -1.887 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -155.090031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.090031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.147003 (E_RNA) where: Base-Base interactions energy: -98.614 where: short stacking energy: -40.375 Base-Backbone interact. energy: -0.112 local terms energy: -56.420881 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -149.164515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.164515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.286186 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.039 local terms energy: -66.605685 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -153.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.104205 (E_RNA) where: Base-Base interactions energy: -101.849 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.100 local terms energy: -52.154541 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -133.248303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.248303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.125878 (E_RNA) where: Base-Base interactions energy: -77.454 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.414 local terms energy: -56.258599 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.878 (S_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: 151 Temperature: 0.900000 Total energy: -233.541468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.541468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547366 (E_RNA) where: Base-Base interactions energy: -162.023 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.181 local terms energy: -71.343379 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -217.872983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.872983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.889356 (E_RNA) where: Base-Base interactions energy: -150.258 where: short stacking energy: -57.394 Base-Backbone interact. energy: -0.125 local terms energy: -67.506710 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -228.305759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.305759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.343615 (E_RNA) where: Base-Base interactions energy: -155.031 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.638 local terms energy: -72.675485 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -206.940806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.170927 (E_RNA) where: Base-Base interactions energy: -129.170 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.118 local terms energy: -77.882350 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -202.296458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.296458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.450026 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -62.587 Base-Backbone interact. energy: -0.080 local terms energy: -64.374140 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -190.534471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.534471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.534471 (E_RNA) where: Base-Base interactions energy: -115.579 where: short stacking energy: -57.823 Base-Backbone interact. energy: -0.091 local terms energy: -74.864226 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -168.587209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.587209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.577980 (E_RNA) where: Base-Base interactions energy: -109.969 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.344 local terms energy: -62.264742 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -154.724822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.724822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868908 (E_RNA) where: Base-Base interactions energy: -96.599 where: short stacking energy: -54.574 Base-Backbone interact. energy: -0.203 local terms energy: -58.066913 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -138.145768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.145768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.155499 (E_RNA) where: Base-Base interactions energy: -83.217 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.319 local terms energy: -54.619294 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -142.171141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.373348 (E_RNA) where: Base-Base interactions energy: -86.719 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.065 local terms energy: -55.589093 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -231.100336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.100336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.137097 (E_RNA) where: Base-Base interactions energy: -159.224 where: short stacking energy: -65.986 Base-Backbone interact. energy: 0.303 local terms energy: -72.216046 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -222.392756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.403886 (E_RNA) where: Base-Base interactions energy: -155.314 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.129 local terms energy: -66.960493 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -222.686381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.686381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.773441 (E_RNA) where: Base-Base interactions energy: -154.209 where: short stacking energy: -55.713 Base-Backbone interact. energy: 0.547 local terms energy: -69.110888 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -212.593877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.593877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.719849 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.106 local terms energy: -66.815072 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -198.513370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.513370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.591498 (E_RNA) where: Base-Base interactions energy: -128.656 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.149 local terms energy: -69.787146 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -197.019092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.019092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.303792 (E_RNA) where: Base-Base interactions energy: -127.867 where: short stacking energy: -54.311 Base-Backbone interact. energy: -0.096 local terms energy: -69.340573 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -164.828549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.828549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851326 (E_RNA) where: Base-Base interactions energy: -98.615 where: short stacking energy: -48.182 Base-Backbone interact. energy: -0.049 local terms energy: -66.186621 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -187.193957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.193957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.013377 (E_RNA) where: Base-Base interactions energy: -116.308 where: short stacking energy: -41.246 Base-Backbone interact. energy: -0.106 local terms energy: -71.599450 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -137.194184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.194184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.416806 (E_RNA) where: Base-Base interactions energy: -86.750 where: short stacking energy: -30.304 Base-Backbone interact. energy: -0.173 local terms energy: -50.494394 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -136.324236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.324236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.694812 (E_RNA) where: Base-Base interactions energy: -85.715 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.328 local terms energy: -50.652665 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -2.314 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -233.232452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.232452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.246084 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.012 local terms energy: -75.120503 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -219.772091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.772091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.788838 (E_RNA) where: Base-Base interactions energy: -141.527 where: short stacking energy: -61.312 Base-Backbone interact. energy: -0.270 local terms energy: -77.992224 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -222.630593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725677 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.089 local terms energy: -72.643998 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -207.588291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.588291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.588291 (E_RNA) where: Base-Base interactions energy: -137.001 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.028 local terms energy: -70.558917 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -217.724707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.724707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.773591 (E_RNA) where: Base-Base interactions energy: -148.098 where: short stacking energy: -53.398 Base-Backbone interact. energy: -0.096 local terms energy: -69.579729 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -159.273724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.273724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.605115 (E_RNA) where: Base-Base interactions energy: -103.171 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.018 local terms energy: -56.415705 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -197.550140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650922 (E_RNA) where: Base-Base interactions energy: -124.976 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.227 local terms energy: -72.447665 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -184.494605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.494605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.003043 (E_RNA) where: Base-Base interactions energy: -121.109 where: short stacking energy: -48.206 Base-Backbone interact. energy: 0.759 local terms energy: -64.652942 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -140.156016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.156016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.789823 (E_RNA) where: Base-Base interactions energy: -78.869 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.293 local terms energy: -61.627639 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -140.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.295456 (E_RNA) where: Base-Base interactions energy: -89.508 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.411 local terms energy: -51.376230 where: bonds (distance) C4'-P energy: -4.642 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -2.321 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -227.068452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.068452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.173025 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.131 local terms energy: -77.412034 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -226.940189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.940189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.948964 (E_RNA) where: Base-Base interactions energy: -153.595 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.118 local terms energy: -73.235968 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -223.055358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.103736 (E_RNA) where: Base-Base interactions energy: -153.237 where: short stacking energy: -62.931 Base-Backbone interact. energy: -0.613 local terms energy: -69.253721 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -226.247945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.247945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.286561 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.104 local terms energy: -74.277365 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -206.488303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.488303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.528907 (E_RNA) where: Base-Base interactions energy: -129.314 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.003 local terms energy: -77.212281 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -173.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.245316 (E_RNA) where: Base-Base interactions energy: -111.081 where: short stacking energy: -51.221 Base-Backbone interact. energy: 0.593 local terms energy: -62.758055 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -159.269279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.269279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.292141 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -40.992 Base-Backbone interact. energy: -0.103 local terms energy: -67.073809 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -151.696288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.696288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.696288 (E_RNA) where: Base-Base interactions energy: -83.776 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.127 local terms energy: -67.792931 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -140.507192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.507192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572266 (E_RNA) where: Base-Base interactions energy: -75.431 where: short stacking energy: -40.037 Base-Backbone interact. energy: -0.196 local terms energy: -64.944606 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -132.119675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.119675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.206823 (E_RNA) where: Base-Base interactions energy: -79.424 where: short stacking energy: -38.235 Base-Backbone interact. energy: 0.389 local terms energy: -53.171964 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -229.883774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.893768 (E_RNA) where: Base-Base interactions energy: -150.615 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.009 local terms energy: -79.270196 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -220.805170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.805170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.152137 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -56.273 Base-Backbone interact. energy: -0.158 local terms energy: -72.839762 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -224.082725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.082725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.123015 (E_RNA) where: Base-Base interactions energy: -148.276 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.014 local terms energy: -75.832850 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -213.388290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449060 (E_RNA) where: Base-Base interactions energy: -139.497 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.059 local terms energy: -73.893364 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -194.674071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.674071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.787154 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.047 local terms energy: -67.678306 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -154.960214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.960214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.237489 (E_RNA) where: Base-Base interactions energy: -92.540 where: short stacking energy: -47.745 Base-Backbone interact. energy: 0.163 local terms energy: -62.860990 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -157.075403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.075403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.372257 (E_RNA) where: Base-Base interactions energy: -87.327 where: short stacking energy: -40.765 Base-Backbone interact. energy: -1.003 local terms energy: -69.042592 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -143.742103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.742103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.927928 (E_RNA) where: Base-Base interactions energy: -82.626 where: short stacking energy: -41.288 Base-Backbone interact. energy: -0.025 local terms energy: -61.276607 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -150.264686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.264686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.313920 (E_RNA) where: Base-Base interactions energy: -88.896 where: short stacking energy: -39.313 Base-Backbone interact. energy: 1.227 local terms energy: -62.645018 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -98.006465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.777430 (E_RNA) where: Base-Base interactions energy: -50.148 where: short stacking energy: -24.674 Base-Backbone interact. energy: -1.054 local terms energy: -49.575488 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -236.043586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.043586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.076402 (E_RNA) where: Base-Base interactions energy: -155.724 where: short stacking energy: -66.719 Base-Backbone interact. energy: -0.201 local terms energy: -80.150513 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -230.596620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.912697 (E_RNA) where: Base-Base interactions energy: -154.242 where: short stacking energy: -68.208 Base-Backbone interact. energy: -1.044 local terms energy: -75.627204 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -223.708981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.708981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.719167 (E_RNA) where: Base-Base interactions energy: -154.213 where: short stacking energy: -51.311 Base-Backbone interact. energy: 0.736 local terms energy: -70.242197 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -205.161035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.161035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.161035 (E_RNA) where: Base-Base interactions energy: -141.214 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.076 local terms energy: -63.871587 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: -0.000 (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: 156 Temperature: 1.100000 Total energy: -209.707348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.707348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.828023 (E_RNA) where: Base-Base interactions energy: -143.581 where: short stacking energy: -54.663 Base-Backbone interact. energy: 0.079 local terms energy: -66.325679 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -181.241762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.762850 (E_RNA) where: Base-Base interactions energy: -107.463 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.022 local terms energy: -74.277444 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -146.513873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.513873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.658569 (E_RNA) where: Base-Base interactions energy: -86.932 where: short stacking energy: -46.483 Base-Backbone interact. energy: -0.084 local terms energy: -59.642125 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -140.395208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.395208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.419633 (E_RNA) where: Base-Base interactions energy: -80.581 where: short stacking energy: -42.932 Base-Backbone interact. energy: 0.134 local terms energy: -59.972881 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -141.487523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.487523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.506052 (E_RNA) where: Base-Base interactions energy: -84.891 where: short stacking energy: -40.439 Base-Backbone interact. energy: -0.016 local terms energy: -56.599415 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -120.065875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.065875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.398500 (E_RNA) where: Base-Base interactions energy: -64.503 where: short stacking energy: -20.371 Base-Backbone interact. energy: -0.206 local terms energy: -58.689553 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -235.144093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.144093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.154210 (E_RNA) where: Base-Base interactions energy: -162.777 where: short stacking energy: -64.154 Base-Backbone interact. energy: -0.034 local terms energy: -72.342928 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -227.360816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.360816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.360816 (E_RNA) where: Base-Base interactions energy: -147.123 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.008 local terms energy: -80.230351 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: -0.000 (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: 157 Temperature: 1.000000 Total energy: -232.179380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.179380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.228767 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.173 local terms energy: -78.900189 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -216.867710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.867710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.867710 (E_RNA) where: Base-Base interactions energy: -144.912 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.074 local terms energy: -71.881573 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -206.580807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.580807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.614680 (E_RNA) where: Base-Base interactions energy: -139.785 where: short stacking energy: -58.960 Base-Backbone interact. energy: -0.028 local terms energy: -66.802142 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -153.437061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.437061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.452243 (E_RNA) where: Base-Base interactions energy: -86.467 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.220 local terms energy: -66.765626 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -163.299235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.302210 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.013 local terms energy: -67.793423 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -141.616372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.616372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.688730 (E_RNA) where: Base-Base interactions energy: -82.503 where: short stacking energy: -38.964 Base-Backbone interact. energy: 1.892 local terms energy: -61.077449 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -134.458237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.458237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.594360 (E_RNA) where: Base-Base interactions energy: -74.545 where: short stacking energy: -37.190 Base-Backbone interact. energy: -0.186 local terms energy: -59.863880 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -117.699957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.699957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.151561 (E_RNA) where: Base-Base interactions energy: -67.534 where: short stacking energy: -31.807 Base-Backbone interact. energy: -0.246 local terms energy: -50.371710 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -229.299221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.299221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.454218 (E_RNA) where: Base-Base interactions energy: -155.119 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.180 local terms energy: -74.155251 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -230.521418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.521418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.535452 (E_RNA) where: Base-Base interactions energy: -159.654 where: short stacking energy: -59.056 Base-Backbone interact. energy: -0.024 local terms energy: -70.857298 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -206.666830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.666830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734672 (E_RNA) where: Base-Base interactions energy: -133.966 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.078 local terms energy: -72.690102 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -221.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.898406 (E_RNA) where: Base-Base interactions energy: -156.452 where: short stacking energy: -54.848 Base-Backbone interact. energy: 0.080 local terms energy: -65.527222 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -212.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.921395 (E_RNA) where: Base-Base interactions energy: -142.679 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.605 local terms energy: -69.637359 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -151.241209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.513169 (E_RNA) where: Base-Base interactions energy: -95.565 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.325 local terms energy: -55.622963 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: 0.664 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -161.939176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.939176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.002170 (E_RNA) where: Base-Base interactions energy: -92.189 where: short stacking energy: -43.159 Base-Backbone interact. energy: 0.506 local terms energy: -70.318723 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -137.333786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.333786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.532610 (E_RNA) where: Base-Base interactions energy: -77.205 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.132 local terms energy: -60.196132 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -136.667157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.667157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.847328 (E_RNA) where: Base-Base interactions energy: -79.547 where: short stacking energy: -38.900 Base-Backbone interact. energy: 1.193 local terms energy: -59.493403 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 1.180 (S_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: 158 Temperature: 1.350000 Total energy: -99.884786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.884786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.160517 (E_RNA) where: Base-Base interactions energy: -52.174 where: short stacking energy: -28.689 Base-Backbone interact. energy: -0.379 local terms energy: -52.608394 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -227.624773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624773 (E_RNA) where: Base-Base interactions energy: -154.552 where: short stacking energy: -65.919 Base-Backbone interact. energy: -0.016 local terms energy: -73.056970 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -221.855870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.855870 (E_RNA) where: Base-Base interactions energy: -148.689 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.172 local terms energy: -72.994047 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -218.732635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.932685 (E_RNA) where: Base-Base interactions energy: -135.989 where: short stacking energy: -56.093 Base-Backbone interact. energy: -0.020 local terms energy: -82.922830 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -215.649356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.649356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.322992 (E_RNA) where: Base-Base interactions energy: -144.562 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.286 local terms energy: -71.474994 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -212.230512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.230512 (E_RNA) where: Base-Base interactions energy: -142.882 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.093 local terms energy: -69.255739 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.150000 Total energy: -152.758672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.758672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.777675 (E_RNA) where: Base-Base interactions energy: -91.977 where: short stacking energy: -42.384 Base-Backbone interact. energy: 2.471 local terms energy: -63.271787 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -150.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.603332 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -40.207 Base-Backbone interact. energy: 0.094 local terms energy: -67.134404 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -150.241035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.241035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.698378 (E_RNA) where: Base-Base interactions energy: -92.589 where: short stacking energy: -47.594 Base-Backbone interact. energy: 0.495 local terms energy: -58.603929 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -145.609972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.609972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.639345 (E_RNA) where: Base-Base interactions energy: -104.437 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.231 local terms energy: -40.971548 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: 2.357 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -87.397902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.397902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.590350 (E_RNA) where: Base-Base interactions energy: -39.299 where: short stacking energy: -16.867 Base-Backbone interact. energy: -0.170 local terms energy: -51.121374 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -226.237695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.237695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.253811 (E_RNA) where: Base-Base interactions energy: -147.130 where: short stacking energy: -53.253 Base-Backbone interact. energy: -0.009 local terms energy: -79.114005 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -225.181973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.181973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.534021 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.001 local terms energy: -75.614966 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -222.614392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.614392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.637982 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -59.013 Base-Backbone interact. energy: 0.193 local terms energy: -65.781907 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -213.221300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.221300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.247670 (E_RNA) where: Base-Base interactions energy: -141.463 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.122 local terms energy: -71.662775 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -196.909732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.044748 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -42.353 Base-Backbone interact. energy: 0.235 local terms energy: -56.744021 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -159.640865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.640865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.746367 (E_RNA) where: Base-Base interactions energy: -97.896 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.250 local terms energy: -61.599731 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -1.860 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -163.033020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.033020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.101873 (E_RNA) where: Base-Base interactions energy: -114.338 where: short stacking energy: -42.096 Base-Backbone interact. energy: 0.037 local terms energy: -48.800060 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -142.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.239640 (E_RNA) where: Base-Base interactions energy: -86.079 where: short stacking energy: -37.276 Base-Backbone interact. energy: 0.097 local terms energy: -56.257840 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -149.116149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.116149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.180743 (E_RNA) where: Base-Base interactions energy: -87.333 where: short stacking energy: -41.292 Base-Backbone interact. energy: 1.635 local terms energy: -63.483135 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -133.172605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.398122 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.104 local terms energy: -55.627456 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -232.217871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.217871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.288103 (E_RNA) where: Base-Base interactions energy: -157.544 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.107 local terms energy: -74.636948 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -228.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570245 (E_RNA) where: Base-Base interactions energy: -154.295 where: short stacking energy: -61.619 Base-Backbone interact. energy: 0.940 local terms energy: -75.215274 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -227.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.565930 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -65.882 Base-Backbone interact. energy: -0.123 local terms energy: -82.197126 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.050000 Total energy: -200.252325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.252325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.252848 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.068 local terms energy: -73.729394 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -196.379059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.379059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.415202 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.377 local terms energy: -61.366436 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -178.262425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.262425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.341302 (E_RNA) where: Base-Base interactions energy: -117.663 where: short stacking energy: -42.171 Base-Backbone interact. energy: -0.142 local terms energy: -60.536782 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -160.266330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.266330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.675669 (E_RNA) where: Base-Base interactions energy: -94.482 where: short stacking energy: -46.283 Base-Backbone interact. energy: -0.140 local terms energy: -66.054078 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -145.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.259335 (E_RNA) where: Base-Base interactions energy: -84.516 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.156 local terms energy: -60.587491 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -140.725037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.725037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.932360 (E_RNA) where: Base-Base interactions energy: -84.795 where: short stacking energy: -40.620 Base-Backbone interact. energy: 0.231 local terms energy: -56.367891 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -139.433857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.433857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.638918 (E_RNA) where: Base-Base interactions energy: -80.534 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.113 local terms energy: -58.992015 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -236.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.828048 (E_RNA) where: Base-Base interactions energy: -160.557 where: short stacking energy: -66.506 Base-Backbone interact. energy: 0.047 local terms energy: -76.318182 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -238.441512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459210 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.014 local terms energy: -68.263700 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -211.509784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.585930 (E_RNA) where: Base-Base interactions energy: -137.052 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.023 local terms energy: -74.510432 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -205.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.810258 (E_RNA) where: Base-Base interactions energy: -143.356 where: short stacking energy: -59.804 Base-Backbone interact. energy: -0.283 local terms energy: -62.171075 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -197.246442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.246442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.643409 (E_RNA) where: Base-Base interactions energy: -129.463 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.001 local terms energy: -68.179790 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -197.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510588 (E_RNA) where: Base-Base interactions energy: -124.116 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.164 local terms energy: -74.230062 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -146.957804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.957804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.007023 (E_RNA) where: Base-Base interactions energy: -86.919 where: short stacking energy: -32.721 Base-Backbone interact. energy: 0.267 local terms energy: -60.355086 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -153.734472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.734472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.873824 (E_RNA) where: Base-Base interactions energy: -93.453 where: short stacking energy: -49.955 Base-Backbone interact. energy: -0.004 local terms energy: -60.416121 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -143.120849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.120849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.687490 (E_RNA) where: Base-Base interactions energy: -84.144 where: short stacking energy: -34.506 Base-Backbone interact. energy: -0.912 local terms energy: -58.632172 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -145.060960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.060960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.413258 (E_RNA) where: Base-Base interactions energy: -88.349 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.377 local terms energy: -56.686836 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -238.076945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.076945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.146626 (E_RNA) where: Base-Base interactions energy: -157.453 where: short stacking energy: -59.431 Base-Backbone interact. energy: 2.426 local terms energy: -83.118915 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -215.739438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.739438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.799713 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -61.178 Base-Backbone interact. energy: 0.107 local terms energy: -75.151817 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -236.246663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.246663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.307959 (E_RNA) where: Base-Base interactions energy: -161.615 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.399 local terms energy: -74.294195 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -213.781632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.781632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000759 (E_RNA) where: Base-Base interactions energy: -139.640 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.006 local terms energy: -74.355407 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -200.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.049908 (E_RNA) where: Base-Base interactions energy: -133.319 where: short stacking energy: -56.392 Base-Backbone interact. energy: 1.169 local terms energy: -68.900480 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -195.372512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.372512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.543895 (E_RNA) where: Base-Base interactions energy: -123.383 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.081 local terms energy: -72.079657 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -153.810982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.810982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.949892 (E_RNA) where: Base-Base interactions energy: -94.541 where: short stacking energy: -37.808 Base-Backbone interact. energy: -0.162 local terms energy: -59.247030 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -156.239011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.239011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.306077 (E_RNA) where: Base-Base interactions energy: -98.728 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.050 local terms energy: -57.528102 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -145.195771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.195771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.195771 (E_RNA) where: Base-Base interactions energy: -91.726 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.432 local terms energy: -53.037586 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.350000 Total energy: -134.543252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.625288 (E_RNA) where: Base-Base interactions energy: -82.512 where: short stacking energy: -32.668 Base-Backbone interact. energy: -0.049 local terms energy: -52.064805 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -233.762837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.762837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.801819 (E_RNA) where: Base-Base interactions energy: -155.429 where: short stacking energy: -66.538 Base-Backbone interact. energy: -0.241 local terms energy: -78.131865 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -222.903235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.903235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.018936 (E_RNA) where: Base-Base interactions energy: -148.220 where: short stacking energy: -56.904 Base-Backbone interact. energy: -0.577 local terms energy: -74.221625 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -224.683921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.683921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.703175 (E_RNA) where: Base-Base interactions energy: -143.731 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.000 local terms energy: -80.971469 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -206.429194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.429194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.433825 (E_RNA) where: Base-Base interactions energy: -140.658 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.010 local terms energy: -65.765707 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -209.972252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.972252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.973530 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -67.419 Base-Backbone interact. energy: -0.064 local terms energy: -67.154909 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -186.976476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.976476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.079307 (E_RNA) where: Base-Base interactions energy: -120.531 where: short stacking energy: -54.061 Base-Backbone interact. energy: -0.340 local terms energy: -66.208360 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -167.452729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.452729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.578138 (E_RNA) where: Base-Base interactions energy: -108.080 where: short stacking energy: -50.522 Base-Backbone interact. energy: -0.116 local terms energy: -59.382331 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -145.315714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.315714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.319246 (E_RNA) where: Base-Base interactions energy: -84.059 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.209 local terms energy: -61.050692 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -135.813390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.813390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.820613 (E_RNA) where: Base-Base interactions energy: -82.760 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.100 local terms energy: -52.960878 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -116.012666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.012666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.222705 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -27.053 Base-Backbone interact. energy: 0.568 local terms energy: -40.937921 where: bonds (distance) C4'-P energy: -3.081 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -229.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.916067 (E_RNA) where: Base-Base interactions energy: -148.927 where: short stacking energy: -63.486 Base-Backbone interact. energy: 0.041 local terms energy: -81.030560 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -216.615040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.615040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.615040 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.041 local terms energy: -76.123750 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.000000 Total energy: -225.551691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.551691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.747821 (E_RNA) where: Base-Base interactions energy: -157.751 where: short stacking energy: -61.826 Base-Backbone interact. energy: 0.504 local terms energy: -68.500916 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -219.207422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.207422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291551 (E_RNA) where: Base-Base interactions energy: -147.998 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.093 local terms energy: -71.200890 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -214.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.909924 (E_RNA) where: Base-Base interactions energy: -143.001 where: short stacking energy: -59.394 Base-Backbone interact. energy: -1.841 local terms energy: -70.068409 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -179.199072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.199072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.226756 (E_RNA) where: Base-Base interactions energy: -110.765 where: short stacking energy: -55.169 Base-Backbone interact. energy: 0.193 local terms energy: -68.654668 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -193.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.979026 (E_RNA) where: Base-Base interactions energy: -120.738 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.026 local terms energy: -73.214869 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -140.715769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.715769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.855517 (E_RNA) where: Base-Base interactions energy: -79.167 where: short stacking energy: -36.369 Base-Backbone interact. energy: -0.489 local terms energy: -62.199446 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -133.294724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.294724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.506557 (E_RNA) where: Base-Base interactions energy: -85.257 where: short stacking energy: -38.221 Base-Backbone interact. energy: 0.899 local terms energy: -49.148066 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -138.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.583382 (E_RNA) where: Base-Base interactions energy: -74.359 where: short stacking energy: -35.171 Base-Backbone interact. energy: 0.963 local terms energy: -65.187647 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -236.302881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.302881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.379959 (E_RNA) where: Base-Base interactions energy: -155.399 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.011 local terms energy: -80.970072 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -218.552785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552785 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.015 local terms energy: -76.943181 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.000000 Total energy: -215.114222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.114222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.137889 (E_RNA) where: Base-Base interactions energy: -137.600 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.004 local terms energy: -77.534003 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -200.103836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.103836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.125272 (E_RNA) where: Base-Base interactions energy: -132.880 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.000 local terms energy: -67.244899 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -213.480318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.480318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.643821 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.102 local terms energy: -74.357739 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -200.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.020402 (E_RNA) where: Base-Base interactions energy: -135.103 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.653 local terms energy: -65.264468 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -193.870097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.870097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.923823 (E_RNA) where: Base-Base interactions energy: -128.264 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.086 local terms energy: -65.574467 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -150.075243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.075243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.293296 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.100 local terms energy: -69.420852 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -151.718381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.786483 (E_RNA) where: Base-Base interactions energy: -80.843 where: short stacking energy: -43.887 Base-Backbone interact. energy: 0.624 local terms energy: -73.568045 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -122.693244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.693244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.898261 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -32.861 Base-Backbone interact. energy: 0.053 local terms energy: -52.308868 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -233.713555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.713555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.713555 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.036 local terms energy: -79.603540 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -229.031441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.031441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.114129 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -70.433 Base-Backbone interact. energy: -0.603 local terms energy: -78.806953 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -223.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.705108 (E_RNA) where: Base-Base interactions energy: -153.120 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.700 local terms energy: -69.885212 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -205.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.362570 (E_RNA) where: Base-Base interactions energy: -135.306 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.068 local terms energy: -69.988942 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -198.578888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.578888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.765058 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.088 local terms energy: -71.162071 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -190.201973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.201973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.249302 (E_RNA) where: Base-Base interactions energy: -124.280 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.226 local terms energy: -65.743175 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -191.475724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.723161 (E_RNA) where: Base-Base interactions energy: -117.875 where: short stacking energy: -53.196 Base-Backbone interact. energy: -0.003 local terms energy: -73.845475 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -196.209555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.209555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.720890 (E_RNA) where: Base-Base interactions energy: -132.383 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.103 local terms energy: -64.234072 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.511 (S_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: 167 Temperature: 1.300000 Total energy: -146.035552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.035552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.090092 (E_RNA) where: Base-Base interactions energy: -89.497 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.176 local terms energy: -56.417515 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -138.622955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.622955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.120687 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -37.482 Base-Backbone interact. energy: -0.013 local terms energy: -60.563806 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -236.329837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.329837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.399473 (E_RNA) where: Base-Base interactions energy: -160.264 where: short stacking energy: -66.271 Base-Backbone interact. energy: 0.102 local terms energy: -76.237414 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -233.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.561669 (E_RNA) where: Base-Base interactions energy: -157.541 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.928 local terms energy: -75.092134 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -217.749536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.749536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.028177 (E_RNA) where: Base-Base interactions energy: -144.883 where: short stacking energy: -63.933 Base-Backbone interact. energy: 1.245 local terms energy: -74.390220 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -217.085428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.085428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318016 (E_RNA) where: Base-Base interactions energy: -142.926 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.632 local terms energy: -73.759721 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -197.238752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.238752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.681558 (E_RNA) where: Base-Base interactions energy: -127.679 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.059 local terms energy: -69.943137 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -215.988964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.988964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.988964 (E_RNA) where: Base-Base interactions energy: -147.874 where: short stacking energy: -59.219 Base-Backbone interact. energy: -0.644 local terms energy: -67.471273 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: -0.000 (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: 168 Temperature: 1.200000 Total energy: -203.277246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.728808 (E_RNA) where: Base-Base interactions energy: -128.937 where: short stacking energy: -54.720 Base-Backbone interact. energy: 2.031 local terms energy: -76.821925 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -187.827905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.827905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.827905 (E_RNA) where: Base-Base interactions energy: -126.498 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.073 local terms energy: -61.256763 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.300000 Total energy: -136.237465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.237465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.447397 (E_RNA) where: Base-Base interactions energy: -81.998 where: short stacking energy: -38.667 Base-Backbone interact. energy: 0.789 local terms energy: -55.238963 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -145.792709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.792709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.980943 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.183 local terms energy: -56.523155 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -4.421 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -232.692754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.692754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.755659 (E_RNA) where: Base-Base interactions energy: -154.434 where: short stacking energy: -65.467 Base-Backbone interact. energy: -0.203 local terms energy: -78.118830 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -238.833451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.833451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.852256 (E_RNA) where: Base-Base interactions energy: -167.880 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.040 local terms energy: -70.932354 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -223.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.300275 (E_RNA) where: Base-Base interactions energy: -150.861 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.045 local terms energy: -72.394846 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -205.499652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.499652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.598831 (E_RNA) where: Base-Base interactions energy: -131.235 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.128 local terms energy: -74.235940 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -186.136284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.136284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.210550 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.428 local terms energy: -62.686650 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -200.951236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.951236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.993777 (E_RNA) where: Base-Base interactions energy: -132.780 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.004 local terms energy: -68.209312 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -187.423171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.423171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.536273 (E_RNA) where: Base-Base interactions energy: -122.888 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.011 local terms energy: -64.636848 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -144.995808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.995808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.146037 (E_RNA) where: Base-Base interactions energy: -79.305 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.339 local terms energy: -65.502722 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -137.007308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.007308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.019177 (E_RNA) where: Base-Base interactions energy: -81.279 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.282 local terms energy: -55.458394 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -151.840607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.840607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.118289 (E_RNA) where: Base-Base interactions energy: -87.682 where: short stacking energy: -43.093 Base-Backbone interact. energy: -0.007 local terms energy: -64.429453 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -228.821520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.821520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.905629 (E_RNA) where: Base-Base interactions energy: -150.045 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.100 local terms energy: -78.760636 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -239.805892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.805892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.886319 (E_RNA) where: Base-Base interactions energy: -160.495 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.072 local terms energy: -79.319606 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -205.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.170558 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.103 local terms energy: -68.410838 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -208.383371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.383371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.394063 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.374 local terms energy: -76.876009 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -210.289036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.289036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.344205 (E_RNA) where: Base-Base interactions energy: -141.949 where: short stacking energy: -52.533 Base-Backbone interact. energy: -0.009 local terms energy: -68.385704 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -168.363861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.363861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.852068 (E_RNA) where: Base-Base interactions energy: -103.316 where: short stacking energy: -52.958 Base-Backbone interact. energy: -0.311 local terms energy: -65.225745 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -11.525 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -148.687774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.687774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.706954 (E_RNA) where: Base-Base interactions energy: -87.604 where: short stacking energy: -37.459 Base-Backbone interact. energy: -0.018 local terms energy: -61.084594 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -147.585717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.585717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.595978 (E_RNA) where: Base-Base interactions energy: -86.437 where: short stacking energy: -38.423 Base-Backbone interact. energy: -0.162 local terms energy: -60.996763 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -148.314009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.314009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.374063 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.117 local terms energy: -65.795503 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -141.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.250630 (E_RNA) where: Base-Base interactions energy: -81.037 where: short stacking energy: -34.239 Base-Backbone interact. energy: -1.002 local terms energy: -59.211448 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -234.551753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.551753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.551753 (E_RNA) where: Base-Base interactions energy: -162.375 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.053 local terms energy: -72.123413 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -225.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.262335 (E_RNA) where: Base-Base interactions energy: -149.685 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.344 local terms energy: -75.232639 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -216.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.626591 (E_RNA) where: Base-Base interactions energy: -143.447 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.035 local terms energy: -73.144573 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -224.124771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.124771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.148558 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -61.990 Base-Backbone interact. energy: -0.034 local terms energy: -76.423678 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -192.275896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.275896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.393810 (E_RNA) where: Base-Base interactions energy: -130.161 where: short stacking energy: -53.025 Base-Backbone interact. energy: 2.435 local terms energy: -64.668064 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -144.272077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.272077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.735382 (E_RNA) where: Base-Base interactions energy: -83.351 where: short stacking energy: -43.645 Base-Backbone interact. energy: -0.290 local terms energy: -61.095029 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -167.066419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.066419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.323032 (E_RNA) where: Base-Base interactions energy: -115.437 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.265 local terms energy: -51.621604 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -144.970838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.970838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.011211 (E_RNA) where: Base-Base interactions energy: -83.530 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.023 local terms energy: -61.458172 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -123.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.492931 (E_RNA) where: Base-Base interactions energy: -73.559 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.145 local terms energy: -49.789299 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -146.980325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.980325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.576188 (E_RNA) where: Base-Base interactions energy: -86.757 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.059 local terms energy: -60.760096 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -225.265280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.265280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.286259 (E_RNA) where: Base-Base interactions energy: -154.516 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.088 local terms energy: -70.682916 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -222.424734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.424734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.441409 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.010 local terms energy: -81.763663 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -227.711130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.711130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.787282 (E_RNA) where: Base-Base interactions energy: -152.622 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.002 local terms energy: -75.163515 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -209.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.035113 (E_RNA) where: Base-Base interactions energy: -136.341 where: short stacking energy: -61.562 Base-Backbone interact. energy: -0.004 local terms energy: -73.689419 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -209.134658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.134658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.269349 (E_RNA) where: Base-Base interactions energy: -136.635 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.031 local terms energy: -72.603027 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -154.041662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.041662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.091432 (E_RNA) where: Base-Base interactions energy: -90.173 where: short stacking energy: -39.171 Base-Backbone interact. energy: -0.018 local terms energy: -63.899884 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -196.546350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.546350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.546350 (E_RNA) where: Base-Base interactions energy: -133.530 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.019 local terms energy: -62.997893 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -139.198278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.198278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.356880 (E_RNA) where: Base-Base interactions energy: -72.692 where: short stacking energy: -37.264 Base-Backbone interact. energy: -0.123 local terms energy: -66.542121 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -146.225788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.225788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.274261 (E_RNA) where: Base-Base interactions energy: -82.499 where: short stacking energy: -38.720 Base-Backbone interact. energy: -0.186 local terms energy: -63.589455 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -102.027319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.027319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.758922 (E_RNA) where: Base-Base interactions energy: -47.051 where: short stacking energy: -17.707 Base-Backbone interact. energy: -0.909 local terms energy: -57.799420 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -234.597009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.597009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.615459 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.001 local terms energy: -75.252920 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -221.445869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.445869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926643 (E_RNA) where: Base-Base interactions energy: -149.498 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.531 local terms energy: -71.897391 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -222.422696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.422696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.434345 (E_RNA) where: Base-Base interactions energy: -144.255 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.392 local terms energy: -77.787007 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -218.096370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.188362 (E_RNA) where: Base-Base interactions energy: -144.711 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.007 local terms energy: -73.470350 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -209.991268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.129311 (E_RNA) where: Base-Base interactions energy: -144.487 where: short stacking energy: -59.859 Base-Backbone interact. energy: 1.783 local terms energy: -67.425131 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -197.702170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.702170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.702170 (E_RNA) where: Base-Base interactions energy: -130.014 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.097 local terms energy: -67.591395 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.200000 Total energy: -154.109491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.109491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.276640 (E_RNA) where: Base-Base interactions energy: -86.619 where: short stacking energy: -46.811 Base-Backbone interact. energy: -0.020 local terms energy: -67.637101 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -146.145987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.145987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.172342 (E_RNA) where: Base-Base interactions energy: -89.867 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.049 local terms energy: -56.255595 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -138.298755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.298755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.307313 (E_RNA) where: Base-Base interactions energy: -83.479 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.046 local terms energy: -54.781993 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -91.052817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.052817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.333370 (E_RNA) where: Base-Base interactions energy: -50.292 where: short stacking energy: -23.666 Base-Backbone interact. energy: 0.037 local terms energy: -46.078611 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -221.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.181669 (E_RNA) where: Base-Base interactions energy: -145.877 where: short stacking energy: -59.643 Base-Backbone interact. energy: 0.699 local terms energy: -76.003449 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -225.505165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.505165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.616622 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.217 local terms energy: -79.450691 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -224.666072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666072 (E_RNA) where: Base-Base interactions energy: -155.599 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.120 local terms energy: -68.946817 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: -0.000 (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: 174 Temperature: 1.050000 Total energy: -215.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.178124 (E_RNA) where: Base-Base interactions energy: -137.985 where: short stacking energy: -54.646 Base-Backbone interact. energy: -0.458 local terms energy: -76.735632 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -194.323396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.323396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.559632 (E_RNA) where: Base-Base interactions energy: -128.503 where: short stacking energy: -51.885 Base-Backbone interact. energy: -0.170 local terms energy: -65.886629 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -204.702391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.765303 (E_RNA) where: Base-Base interactions energy: -132.671 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.046 local terms energy: -72.047897 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -132.712406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.712406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.170753 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -36.546 Base-Backbone interact. energy: 0.602 local terms energy: -60.624609 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -145.974162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.974162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.322643 (E_RNA) where: Base-Base interactions energy: -85.807 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.428 local terms energy: -60.087275 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -142.582028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.582028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.620542 (E_RNA) where: Base-Base interactions energy: -89.435 where: short stacking energy: -41.625 Base-Backbone interact. energy: -0.376 local terms energy: -52.809103 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -139.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.801327 (E_RNA) where: Base-Base interactions energy: -83.381 where: short stacking energy: -37.810 Base-Backbone interact. energy: -0.081 local terms energy: -56.339190 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -9.099 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -229.008495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.008495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.012017 (E_RNA) where: Base-Base interactions energy: -156.643 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.182 local terms energy: -72.186810 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -225.324019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.324019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.324019 (E_RNA) where: Base-Base interactions energy: -148.291 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.010 local terms energy: -77.023102 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: -0.000 (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: 175 Temperature: 1.000000 Total energy: -223.565891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.565891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.565891 (E_RNA) where: Base-Base interactions energy: -149.101 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.187 local terms energy: -74.278533 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.050000 Total energy: -212.038547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.038547 (E_RNA) where: Base-Base interactions energy: -144.967 where: short stacking energy: -49.622 Base-Backbone interact. energy: 2.228 local terms energy: -69.300128 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -209.766457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.766457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.824352 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.002 local terms energy: -68.744367 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -194.103951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.103951 (E_RNA) where: Base-Base interactions energy: -124.352 where: short stacking energy: -57.504 Base-Backbone interact. energy: 0.515 local terms energy: -70.267897 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.200000 Total energy: -136.669743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.669743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.956854 (E_RNA) where: Base-Base interactions energy: -81.011 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.635 local terms energy: -55.310505 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -148.171999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.171999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.279537 (E_RNA) where: Base-Base interactions energy: -93.342 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.256 local terms energy: -54.681954 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -133.478846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.478846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.623035 (E_RNA) where: Base-Base interactions energy: -83.111 where: short stacking energy: -43.364 Base-Backbone interact. energy: -0.114 local terms energy: -50.398258 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -135.417148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.417148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.445727 (E_RNA) where: Base-Base interactions energy: -88.750 where: short stacking energy: -34.173 Base-Backbone interact. energy: 0.467 local terms energy: -47.162553 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -224.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.809683 (E_RNA) where: Base-Base interactions energy: -155.036 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.007 local terms energy: -69.767061 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -234.936662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.936662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030188 (E_RNA) where: Base-Base interactions energy: -162.611 where: short stacking energy: -65.611 Base-Backbone interact. energy: -0.014 local terms energy: -72.405810 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -212.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.590797 (E_RNA) where: Base-Base interactions energy: -132.821 where: short stacking energy: -60.171 Base-Backbone interact. energy: -0.791 local terms energy: -78.979254 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -212.086810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.086810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.123601 (E_RNA) where: Base-Base interactions energy: -139.492 where: short stacking energy: -63.535 Base-Backbone interact. energy: 0.152 local terms energy: -72.783701 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -199.320068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.320068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.358693 (E_RNA) where: Base-Base interactions energy: -131.986 where: short stacking energy: -50.556 Base-Backbone interact. energy: 0.057 local terms energy: -67.429523 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -197.079677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.079677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.378647 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -47.873 Base-Backbone interact. energy: 1.577 local terms energy: -75.276749 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -184.142722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.142722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.172091 (E_RNA) where: Base-Base interactions energy: -121.339 where: short stacking energy: -44.846 Base-Backbone interact. energy: -0.059 local terms energy: -62.773775 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -142.592597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.592597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.671641 (E_RNA) where: Base-Base interactions energy: -81.247 where: short stacking energy: -32.463 Base-Backbone interact. energy: -0.095 local terms energy: -61.329912 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -150.138690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.138690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.210741 (E_RNA) where: Base-Base interactions energy: -105.143 where: short stacking energy: -41.290 Base-Backbone interact. energy: -0.189 local terms energy: -44.879163 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -126.334813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.334813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.826750 (E_RNA) where: Base-Base interactions energy: -77.901 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.798 local terms energy: -48.127788 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -5.596 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -235.074016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.074016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137479 (E_RNA) where: Base-Base interactions energy: -164.712 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.008 local terms energy: -70.417001 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -233.190119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.190119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.190119 (E_RNA) where: Base-Base interactions energy: -151.479 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.959 local terms energy: -80.751557 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -205.933533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.933533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.069970 (E_RNA) where: Base-Base interactions energy: -131.854 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.104 local terms energy: -74.111615 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -208.729006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.729006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.731406 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -66.672 Base-Backbone interact. energy: -0.569 local terms energy: -73.088751 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -211.894080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.894080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.948266 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.007 local terms energy: -78.837342 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -190.146328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.182336 (E_RNA) where: Base-Base interactions energy: -129.627 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.004 local terms energy: -60.551423 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -185.189293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.189293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.461378 (E_RNA) where: Base-Base interactions energy: -120.481 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.013 local terms energy: -64.967173 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -141.995908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.995908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.995908 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -38.388 Base-Backbone interact. energy: -1.320 local terms energy: -50.254529 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.300000 Total energy: -146.405708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.405708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.768258 (E_RNA) where: Base-Base interactions energy: -85.512 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.024 local terms energy: -61.231805 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -125.316425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.316425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.352212 (E_RNA) where: Base-Base interactions energy: -75.176 where: short stacking energy: -32.380 Base-Backbone interact. energy: -0.332 local terms energy: -49.844604 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -233.019284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.019284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.140996 (E_RNA) where: Base-Base interactions energy: -163.607 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.103 local terms energy: -69.430898 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -231.297491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.324617 (E_RNA) where: Base-Base interactions energy: -153.048 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.031 local terms energy: -78.245359 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -214.047921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047921 (E_RNA) where: Base-Base interactions energy: -145.977 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.049 local terms energy: -68.021948 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.050000 Total energy: -207.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.133439 (E_RNA) where: Base-Base interactions energy: -131.377 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.101 local terms energy: -75.655834 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -205.495231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.495231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825491 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.157 local terms energy: -71.195968 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -197.082190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.082190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.269393 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.101 local terms energy: -74.215989 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -192.086137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.086137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.112199 (E_RNA) where: Base-Base interactions energy: -125.790 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.006 local terms energy: -66.316462 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -140.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.963972 (E_RNA) where: Base-Base interactions energy: -85.083 where: short stacking energy: -40.110 Base-Backbone interact. energy: -0.137 local terms energy: -55.743992 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -131.976933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.392508 (E_RNA) where: Base-Base interactions energy: -72.538 where: short stacking energy: -26.064 Base-Backbone interact. energy: -0.297 local terms energy: -59.557509 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -139.562876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.562876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.675531 (E_RNA) where: Base-Base interactions energy: -88.655 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.012 local terms energy: -51.009041 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -231.818854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.818854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.819522 (E_RNA) where: Base-Base interactions energy: -145.859 where: short stacking energy: -57.631 Base-Backbone interact. energy: -1.263 local terms energy: -84.697451 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -221.561295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.779951 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.614 local terms energy: -72.416070 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -228.838903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.967112 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.005 local terms energy: -76.275146 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -202.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994560 (E_RNA) where: Base-Base interactions energy: -140.124 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.708 local terms energy: -62.162309 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -201.968604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.968604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.968604 (E_RNA) where: Base-Base interactions energy: -136.082 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.087 local terms energy: -65.799201 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: -0.000 (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: 179 Temperature: 1.150000 Total energy: -199.375583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.375583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.489980 (E_RNA) where: Base-Base interactions energy: -129.097 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.691 local terms energy: -69.701746 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -197.165514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.165514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.207825 (E_RNA) where: Base-Base interactions energy: -128.413 where: short stacking energy: -55.347 Base-Backbone interact. energy: -0.160 local terms energy: -68.634513 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -141.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.454093 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -38.525 Base-Backbone interact. energy: -0.065 local terms energy: -50.687567 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -134.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.320411 (E_RNA) where: Base-Base interactions energy: -87.256 where: short stacking energy: -31.271 Base-Backbone interact. energy: 0.743 local terms energy: -47.807237 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -139.259133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.259133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.321346 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -29.764 Base-Backbone interact. energy: -0.008 local terms energy: -59.131466 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -236.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015955 (E_RNA) where: Base-Base interactions energy: -158.049 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.117 local terms energy: -77.849762 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -216.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.803818 (E_RNA) where: Base-Base interactions energy: -141.589 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.039 local terms energy: -75.175841 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -228.375379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.375379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.622770 (E_RNA) where: Base-Base interactions energy: -158.876 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.044 local terms energy: -69.703033 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -212.268177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.268177 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -60.344 Base-Backbone interact. energy: -0.454 local terms energy: -70.641069 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.100000 Total energy: -214.051132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.051132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.183139 (E_RNA) where: Base-Base interactions energy: -146.580 where: short stacking energy: -58.811 Base-Backbone interact. energy: -0.050 local terms energy: -67.553340 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -9.013 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -201.920178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.920178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.988765 (E_RNA) where: Base-Base interactions energy: -134.966 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.054 local terms energy: -66.968760 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -148.609926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.609926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.714816 (E_RNA) where: Base-Base interactions energy: -81.734 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.039 local terms energy: -66.941603 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -148.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.269599 (E_RNA) where: Base-Base interactions energy: -85.309 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.488 local terms energy: -62.473182 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.300000 Total energy: -147.776810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.776810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.776810 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.157 local terms energy: -60.233058 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -141.711051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.711051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.711051 (E_RNA) where: Base-Base interactions energy: -85.545 where: short stacking energy: -40.718 Base-Backbone interact. energy: -1.166 local terms energy: -54.999576 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: -0.000 (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: 181 Temperature: 0.900000 Total energy: -235.943702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.943702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.949439 (E_RNA) where: Base-Base interactions energy: -159.547 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.834 local terms energy: -75.568325 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -226.658608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.658608 (E_RNA) where: Base-Base interactions energy: -160.020 where: short stacking energy: -59.970 Base-Backbone interact. energy: 1.397 local terms energy: -68.036339 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -223.277230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.277230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.382817 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -60.347 Base-Backbone interact. energy: -1.953 local terms energy: -72.357620 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -222.685437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.685437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.830932 (E_RNA) where: Base-Base interactions energy: -148.394 where: short stacking energy: -67.067 Base-Backbone interact. energy: 0.491 local terms energy: -74.928048 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -199.425643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.425643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.525176 (E_RNA) where: Base-Base interactions energy: -136.976 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.004 local terms energy: -62.544667 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -193.952497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.952497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.952497 (E_RNA) where: Base-Base interactions energy: -129.382 where: short stacking energy: -51.844 Base-Backbone interact. energy: -0.001 local terms energy: -64.568805 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: -0.000 (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: 181 Temperature: 1.200000 Total energy: -151.467582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.467582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.541654 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.058 local terms energy: -66.830848 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -161.177372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.177372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.563456 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -49.984 Base-Backbone interact. energy: -0.069 local terms energy: -60.216544 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -138.819773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.819773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.701805 (E_RNA) where: Base-Base interactions energy: -94.296 where: short stacking energy: -33.753 Base-Backbone interact. energy: -0.001 local terms energy: -51.405131 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 6.882 (S_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: 181 Temperature: 1.350000 Total energy: -146.991364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.991364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.649743 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.483 local terms energy: -56.634539 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -235.676443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.676443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.838616 (E_RNA) where: Base-Base interactions energy: -163.538 where: short stacking energy: -67.713 Base-Backbone interact. energy: -0.301 local terms energy: -71.999354 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -230.803081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.819087 (E_RNA) where: Base-Base interactions energy: -161.648 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.169 local terms energy: -69.002153 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -221.087598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.087598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226677 (E_RNA) where: Base-Base interactions energy: -146.454 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.001 local terms energy: -74.771787 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -220.594227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.594227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.627467 (E_RNA) where: Base-Base interactions energy: -146.511 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.044 local terms energy: -74.072595 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -210.285164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.285164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.355349 (E_RNA) where: Base-Base interactions energy: -139.208 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.031 local terms energy: -71.115657 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -207.811286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.811286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.891533 (E_RNA) where: Base-Base interactions energy: -138.218 where: short stacking energy: -58.435 Base-Backbone interact. energy: -0.347 local terms energy: -69.326692 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -173.974287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.974287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.170839 (E_RNA) where: Base-Base interactions energy: -107.778 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.862 local terms energy: -65.530997 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -160.623619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.623619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.627360 (E_RNA) where: Base-Base interactions energy: -114.737 where: short stacking energy: -47.284 Base-Backbone interact. energy: -0.235 local terms energy: -45.654863 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -1.154 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -140.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.350103 (E_RNA) where: Base-Base interactions energy: -86.421 where: short stacking energy: -41.961 Base-Backbone interact. energy: 0.173 local terms energy: -54.102334 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -141.002204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.002204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.120517 (E_RNA) where: Base-Base interactions energy: -77.949 where: short stacking energy: -39.228 Base-Backbone interact. energy: 0.799 local terms energy: -63.970939 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -222.579504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.579504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.596827 (E_RNA) where: Base-Base interactions energy: -145.436 where: short stacking energy: -65.142 Base-Backbone interact. energy: 0.407 local terms energy: -77.568159 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -229.498221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.498221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.516504 (E_RNA) where: Base-Base interactions energy: -156.359 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.001 local terms energy: -73.156147 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -215.971680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.971680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014660 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.003 local terms energy: -68.766828 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -214.047979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205039 (E_RNA) where: Base-Base interactions energy: -145.865 where: short stacking energy: -60.498 Base-Backbone interact. energy: -0.000 local terms energy: -68.339789 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -213.353792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.400680 (E_RNA) where: Base-Base interactions energy: -137.814 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.057 local terms energy: -75.529275 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -197.646342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.646342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.699464 (E_RNA) where: Base-Base interactions energy: -131.580 where: short stacking energy: -57.048 Base-Backbone interact. energy: -0.201 local terms energy: -65.918738 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -148.243989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.243989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.573793 (E_RNA) where: Base-Base interactions energy: -81.259 where: short stacking energy: -42.825 Base-Backbone interact. energy: 0.389 local terms energy: -67.704176 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -153.979453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.979453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.045255 (E_RNA) where: Base-Base interactions energy: -91.233 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.455 local terms energy: -62.357575 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -150.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.737233 (E_RNA) where: Base-Base interactions energy: -90.500 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.070 local terms energy: -60.167375 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -129.760166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.760166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.783713 (E_RNA) where: Base-Base interactions energy: -85.421 where: short stacking energy: -28.356 Base-Backbone interact. energy: 0.426 local terms energy: -44.788910 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -238.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.216493 (E_RNA) where: Base-Base interactions energy: -156.779 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.005 local terms energy: -81.432829 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -225.182797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.182797 (E_RNA) where: Base-Base interactions energy: -148.378 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.254 local terms energy: -76.551364 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -224.285236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.348345 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -65.275 Base-Backbone interact. energy: -0.202 local terms energy: -68.023801 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -214.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080768 (E_RNA) where: Base-Base interactions energy: -141.058 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.006 local terms energy: -74.016638 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -201.668589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.668589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.762271 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.082 local terms energy: -72.119527 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -203.568458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.751061 (E_RNA) where: Base-Base interactions energy: -141.759 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.013 local terms energy: -61.979591 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -0.389 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -155.576747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.576747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.785892 (E_RNA) where: Base-Base interactions energy: -93.047 where: short stacking energy: -34.922 Base-Backbone interact. energy: -0.629 local terms energy: -62.109857 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -157.795220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.795220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.835939 (E_RNA) where: Base-Base interactions energy: -96.963 where: short stacking energy: -46.288 Base-Backbone interact. energy: 0.135 local terms energy: -61.008144 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -147.841149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.841149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.982125 (E_RNA) where: Base-Base interactions energy: -92.942 where: short stacking energy: -40.001 Base-Backbone interact. energy: 2.756 local terms energy: -57.795771 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -131.550015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.550015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.550015 (E_RNA) where: Base-Base interactions energy: -79.824 where: short stacking energy: -29.046 Base-Backbone interact. energy: 0.869 local terms energy: -52.595976 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 0.900000 Total energy: -232.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617542 (E_RNA) where: Base-Base interactions energy: -154.827 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.059 local terms energy: -77.731450 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -218.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.911650 (E_RNA) where: Base-Base interactions energy: -146.391 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.075 local terms energy: -72.446014 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -220.030753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106146 (E_RNA) where: Base-Base interactions energy: -146.217 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.062 local terms energy: -73.827770 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -202.470551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.470551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.476190 (E_RNA) where: Base-Base interactions energy: -129.454 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.204 local terms energy: -72.817720 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -211.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.752792 (E_RNA) where: Base-Base interactions energy: -135.025 where: short stacking energy: -60.691 Base-Backbone interact. energy: -0.049 local terms energy: -76.679381 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -200.282468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.282468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.385514 (E_RNA) where: Base-Base interactions energy: -133.779 where: short stacking energy: -53.162 Base-Backbone interact. energy: 2.843 local terms energy: -69.449244 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -140.960266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.960266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.978404 (E_RNA) where: Base-Base interactions energy: -83.990 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.407 local terms energy: -56.582308 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -151.611049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.611049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.687461 (E_RNA) where: Base-Base interactions energy: -85.476 where: short stacking energy: -42.686 Base-Backbone interact. energy: -0.006 local terms energy: -66.205412 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -139.653508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.653508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.750616 (E_RNA) where: Base-Base interactions energy: -90.311 where: short stacking energy: -29.120 Base-Backbone interact. energy: -1.186 local terms energy: -48.253321 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -5.964 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -136.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.936546 (E_RNA) where: Base-Base interactions energy: -75.177 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.103 local terms energy: -62.656567 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -229.832660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.832660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055697 (E_RNA) where: Base-Base interactions energy: -151.495 where: short stacking energy: -65.681 Base-Backbone interact. energy: 0.945 local terms energy: -79.506140 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -229.823593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.823593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.864158 (E_RNA) where: Base-Base interactions energy: -149.863 where: short stacking energy: -54.013 Base-Backbone interact. energy: -1.449 local terms energy: -78.552436 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -212.399297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.446066 (E_RNA) where: Base-Base interactions energy: -148.550 where: short stacking energy: -68.130 Base-Backbone interact. energy: -0.005 local terms energy: -63.891480 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -210.504594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.504594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.535621 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -55.595 Base-Backbone interact. energy: -0.551 local terms energy: -71.055189 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -217.975346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.302762 (E_RNA) where: Base-Base interactions energy: -148.306 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.016 local terms energy: -69.980446 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -202.781221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.781221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.807721 (E_RNA) where: Base-Base interactions energy: -140.806 where: short stacking energy: -53.297 Base-Backbone interact. energy: -0.210 local terms energy: -61.791406 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -143.486631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.486631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.667713 (E_RNA) where: Base-Base interactions energy: -90.125 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.541 local terms energy: -53.000764 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -138.291769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.291769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.711824 (E_RNA) where: Base-Base interactions energy: -69.459 where: short stacking energy: -30.771 Base-Backbone interact. energy: -0.682 local terms energy: -68.570428 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -133.635488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.635488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.860873 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.531 local terms energy: -57.476407 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -125.958423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.958423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.322939 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -25.160 Base-Backbone interact. energy: -1.385 local terms energy: -55.438861 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -235.056033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.056033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.056033 (E_RNA) where: Base-Base interactions energy: -155.008 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.148 local terms energy: -79.899372 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -230.794526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.794526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.889237 (E_RNA) where: Base-Base interactions energy: -154.167 where: short stacking energy: -60.036 Base-Backbone interact. energy: -0.045 local terms energy: -76.677488 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -214.418138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.418138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.541729 (E_RNA) where: Base-Base interactions energy: -144.983 where: short stacking energy: -59.896 Base-Backbone interact. energy: -0.009 local terms energy: -69.549379 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -208.861997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.861997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.861997 (E_RNA) where: Base-Base interactions energy: -133.815 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.002 local terms energy: -75.045051 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.100000 Total energy: -209.626836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.626836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.970287 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -61.558 Base-Backbone interact. energy: -0.008 local terms energy: -64.323692 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -200.596739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.596739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.638378 (E_RNA) where: Base-Base interactions energy: -127.005 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.103 local terms energy: -73.530466 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -147.403425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.403425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.681420 (E_RNA) where: Base-Base interactions energy: -93.669 where: short stacking energy: -39.520 Base-Backbone interact. energy: 1.416 local terms energy: -55.427694 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -148.055493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.055493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.151534 (E_RNA) where: Base-Base interactions energy: -92.627 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.078 local terms energy: -55.446915 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -135.151246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.151246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.427375 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.122 local terms energy: -65.165862 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -122.443167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.546840 (E_RNA) where: Base-Base interactions energy: -75.178 where: short stacking energy: -36.166 Base-Backbone interact. energy: -0.305 local terms energy: -48.064235 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -235.460045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.460045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.460045 (E_RNA) where: Base-Base interactions energy: -157.467 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.777 local terms energy: -77.216279 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -226.308627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.308627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.337699 (E_RNA) where: Base-Base interactions energy: -150.446 where: short stacking energy: -59.324 Base-Backbone interact. energy: 0.901 local terms energy: -76.793649 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -225.119099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.119099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.125295 (E_RNA) where: Base-Base interactions energy: -159.526 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.461 local terms energy: -65.138400 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -204.780472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.780472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.895904 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.095 local terms energy: -73.411690 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -202.149513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.149513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.412584 (E_RNA) where: Base-Base interactions energy: -140.290 where: short stacking energy: -56.032 Base-Backbone interact. energy: -0.010 local terms energy: -62.112529 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -202.755532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.755532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.789565 (E_RNA) where: Base-Base interactions energy: -129.361 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.241 local terms energy: -73.187157 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -141.628078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.628078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184493 (E_RNA) where: Base-Base interactions energy: -88.676 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.043 local terms energy: -53.465548 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -0.746 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -142.128487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171074 (E_RNA) where: Base-Base interactions energy: -87.305 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.074 local terms energy: -54.792816 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -143.603295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.603295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.603295 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.013 local terms energy: -64.911181 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -143.421918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.442343 (E_RNA) where: Base-Base interactions energy: -93.387 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.840 local terms energy: -49.215744 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -8.172 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -235.905754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.905754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.064417 (E_RNA) where: Base-Base interactions energy: -159.920 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.425 local terms energy: -75.719357 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -224.097712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.097712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.286817 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.247 local terms energy: -71.922779 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -224.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.216390 (E_RNA) where: Base-Base interactions energy: -144.393 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.425 local terms energy: -79.397946 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -196.756908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.756908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.756908 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.118 local terms energy: -57.307848 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -191.326741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.326741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.349621 (E_RNA) where: Base-Base interactions energy: -118.911 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.019 local terms energy: -72.419613 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -159.259155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.259155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343425 (E_RNA) where: Base-Base interactions energy: -90.083 where: short stacking energy: -37.211 Base-Backbone interact. energy: -0.122 local terms energy: -69.138545 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -199.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374432 (E_RNA) where: Base-Base interactions energy: -122.832 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.053 local terms energy: -76.488849 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -146.605134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.605134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649199 (E_RNA) where: Base-Base interactions energy: -87.610 where: short stacking energy: -44.457 Base-Backbone interact. energy: 1.726 local terms energy: -60.765291 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -132.785146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.785146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.369868 (E_RNA) where: Base-Base interactions energy: -83.847 where: short stacking energy: -37.650 Base-Backbone interact. energy: 0.933 local terms energy: -50.455103 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -136.856952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.856952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191475 (E_RNA) where: Base-Base interactions energy: -77.092 where: short stacking energy: -32.386 Base-Backbone interact. energy: 0.311 local terms energy: -60.410829 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -228.659846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.659846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.762815 (E_RNA) where: Base-Base interactions energy: -145.787 where: short stacking energy: -52.763 Base-Backbone interact. energy: -0.035 local terms energy: -82.940813 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -234.600109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.600109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.600109 (E_RNA) where: Base-Base interactions energy: -154.260 where: short stacking energy: -61.851 Base-Backbone interact. energy: -0.346 local terms energy: -79.993784 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -219.312740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.312740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.319803 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.010 local terms energy: -75.167536 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -205.626249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.626249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.632390 (E_RNA) where: Base-Base interactions energy: -136.873 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.326 local terms energy: -68.433635 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -192.991185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289413 (E_RNA) where: Base-Base interactions energy: -121.955 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.029 local terms energy: -71.305216 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -165.413599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.413599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.455125 (E_RNA) where: Base-Base interactions energy: -93.702 where: short stacking energy: -47.072 Base-Backbone interact. energy: -0.008 local terms energy: -71.744902 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -150.767284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.767284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.785340 (E_RNA) where: Base-Base interactions energy: -92.842 where: short stacking energy: -43.357 Base-Backbone interact. energy: -0.375 local terms energy: -57.568370 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -192.457707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.457707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.457707 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -59.916 Base-Backbone interact. energy: 0.025 local terms energy: -60.322561 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -130.985852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.985852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023925 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.240 local terms energy: -61.607216 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -134.465182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.465182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.796343 (E_RNA) where: Base-Base interactions energy: -78.268 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.080 local terms energy: -56.448404 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -234.250308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.250308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.266866 (E_RNA) where: Base-Base interactions energy: -156.130 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.044 local terms energy: -78.092717 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -224.860788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.885299 (E_RNA) where: Base-Base interactions energy: -144.088 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.009 local terms energy: -80.788822 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -219.868203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.868203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.888668 (E_RNA) where: Base-Base interactions energy: -145.063 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.001 local terms energy: -74.824092 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -217.016949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.016949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.087342 (E_RNA) where: Base-Base interactions energy: -145.543 where: short stacking energy: -56.930 Base-Backbone interact. energy: 0.101 local terms energy: -71.645645 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -209.897664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.897664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.610948 (E_RNA) where: Base-Base interactions energy: -135.555 where: short stacking energy: -51.090 Base-Backbone interact. energy: 0.515 local terms energy: -75.571087 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.713 (S_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: -148.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.194483 (E_RNA) where: Base-Base interactions energy: -85.724 where: short stacking energy: -34.702 Base-Backbone interact. energy: 0.299 local terms energy: -63.770070 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -182.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.447761 (E_RNA) where: Base-Base interactions energy: -119.988 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.206 local terms energy: -62.253849 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -192.667310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.667310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.667310 (E_RNA) where: Base-Base interactions energy: -131.205 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.014 local terms energy: -61.449048 where: bonds (distance) C4'-P energy: -8.070 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: -0.000 (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: 191 Temperature: 1.300000 Total energy: -134.630779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.630779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.053272 (E_RNA) where: Base-Base interactions energy: -81.428 where: short stacking energy: -35.281 Base-Backbone interact. energy: 2.858 local terms energy: -56.482644 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -125.357512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.357512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.402021 (E_RNA) where: Base-Base interactions energy: -74.872 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.222 local terms energy: -50.307509 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -226.779579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.837230 (E_RNA) where: Base-Base interactions energy: -152.312 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.045 local terms energy: -74.480251 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -227.720150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.720150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.794306 (E_RNA) where: Base-Base interactions energy: -153.730 where: short stacking energy: -63.730 Base-Backbone interact. energy: 0.317 local terms energy: -74.381651 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -222.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539932 (E_RNA) where: Base-Base interactions energy: -148.913 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.012 local terms energy: -73.614375 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -213.815982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.815982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.824489 (E_RNA) where: Base-Base interactions energy: -139.446 where: short stacking energy: -57.831 Base-Backbone interact. energy: -0.132 local terms energy: -74.246817 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -156.114370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.114370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.391952 (E_RNA) where: Base-Base interactions energy: -98.717 where: short stacking energy: -48.999 Base-Backbone interact. energy: 0.505 local terms energy: -58.179822 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -192.732503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.732503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.809436 (E_RNA) where: Base-Base interactions energy: -124.424 where: short stacking energy: -46.401 Base-Backbone interact. energy: -0.187 local terms energy: -68.198630 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -153.538740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.538740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.538740 (E_RNA) where: Base-Base interactions energy: -93.645 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.040 local terms energy: -59.854386 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: -0.000 (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: 192 Temperature: 1.250000 Total energy: -184.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.525883 (E_RNA) where: Base-Base interactions energy: -112.978 where: short stacking energy: -47.639 Base-Backbone interact. energy: -0.007 local terms energy: -71.540669 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -140.431110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.431110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.742753 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -46.181 Base-Backbone interact. energy: -0.019 local terms energy: -55.166736 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -149.046066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.046066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.227184 (E_RNA) where: Base-Base interactions energy: -94.887 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.685 local terms energy: -53.655053 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -236.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.737729 (E_RNA) where: Base-Base interactions energy: -159.058 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.177 local terms energy: -77.502336 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -210.470417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.509503 (E_RNA) where: Base-Base interactions energy: -135.976 where: short stacking energy: -60.592 Base-Backbone interact. energy: -0.065 local terms energy: -74.468893 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -213.897328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.897328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.899647 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -56.637 Base-Backbone interact. energy: -0.022 local terms energy: -63.618689 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -204.088434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.088434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.131127 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.107 local terms energy: -76.315880 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -164.098979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.098979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.207204 (E_RNA) where: Base-Base interactions energy: -100.428 where: short stacking energy: -49.764 Base-Backbone interact. energy: -0.309 local terms energy: -63.469406 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -144.551258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.551258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.590600 (E_RNA) where: Base-Base interactions energy: -88.276 where: short stacking energy: -43.374 Base-Backbone interact. energy: 3.250 local terms energy: -59.565230 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -154.737396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.737396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.793639 (E_RNA) where: Base-Base interactions energy: -103.037 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.316 local terms energy: -51.441033 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -145.526513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.526513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.664595 (E_RNA) where: Base-Base interactions energy: -89.758 where: short stacking energy: -36.381 Base-Backbone interact. energy: 0.681 local terms energy: -56.587384 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -147.223462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.309432 (E_RNA) where: Base-Base interactions energy: -87.861 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.648 local terms energy: -58.800578 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -140.785222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.785222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.895509 (E_RNA) where: Base-Base interactions energy: -80.448 where: short stacking energy: -32.860 Base-Backbone interact. energy: 0.683 local terms energy: -61.131107 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -239.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.246090 (E_RNA) where: Base-Base interactions energy: -161.744 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.056 local terms energy: -77.446394 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -232.039230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.039230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149115 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -55.163 Base-Backbone interact. energy: -0.141 local terms energy: -74.796341 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -207.483457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.483457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.550179 (E_RNA) where: Base-Base interactions energy: -132.926 where: short stacking energy: -56.337 Base-Backbone interact. energy: -0.003 local terms energy: -74.620640 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -220.576983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.576983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.737794 (E_RNA) where: Base-Base interactions energy: -145.469 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.503 local terms energy: -74.765350 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -157.327429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.327429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.351666 (E_RNA) where: Base-Base interactions energy: -90.896 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.002 local terms energy: -66.454001 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -193.664765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.664765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.695841 (E_RNA) where: Base-Base interactions energy: -120.602 where: short stacking energy: -54.732 Base-Backbone interact. energy: 1.099 local terms energy: -74.192188 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -161.388458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.434708 (E_RNA) where: Base-Base interactions energy: -104.022 where: short stacking energy: -43.525 Base-Backbone interact. energy: -0.095 local terms energy: -57.317604 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -146.160820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.160820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.315367 (E_RNA) where: Base-Base interactions energy: -89.950 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.082 local terms energy: -56.282913 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -133.229425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.229425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.229425 (E_RNA) where: Base-Base interactions energy: -70.393 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.443 local terms energy: -62.393661 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -119.533033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.533033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.782635 (E_RNA) where: Base-Base interactions energy: -63.575 where: short stacking energy: -27.518 Base-Backbone interact. energy: 0.071 local terms energy: -56.279150 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -232.653177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.653177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.653177 (E_RNA) where: Base-Base interactions energy: -153.375 where: short stacking energy: -60.304 Base-Backbone interact. energy: -0.701 local terms energy: -78.576854 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 0.950000 Total energy: -214.021850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.021850 (E_RNA) where: Base-Base interactions energy: -140.786 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.039 local terms energy: -73.196231 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -215.406632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.406632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.461436 (E_RNA) where: Base-Base interactions energy: -140.220 where: short stacking energy: -57.185 Base-Backbone interact. energy: 0.536 local terms energy: -75.777417 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -223.998421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176401 (E_RNA) where: Base-Base interactions energy: -149.929 where: short stacking energy: -63.001 Base-Backbone interact. energy: 0.075 local terms energy: -74.322368 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -161.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.587776 (E_RNA) where: Base-Base interactions energy: -107.164 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.171 local terms energy: -54.253679 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -194.874164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.874164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.919832 (E_RNA) where: Base-Base interactions energy: -130.642 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.470 local terms energy: -63.807730 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -149.391328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.391328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.417623 (E_RNA) where: Base-Base interactions energy: -85.806 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.110 local terms energy: -63.501800 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -154.212387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.212387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.698179 (E_RNA) where: Base-Base interactions energy: -96.090 where: short stacking energy: -46.700 Base-Backbone interact. energy: -0.197 local terms energy: -58.411055 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -143.874611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.937501 (E_RNA) where: Base-Base interactions energy: -76.058 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.393 local terms energy: -67.486882 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -118.035274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.035274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.218466 (E_RNA) where: Base-Base interactions energy: -64.196 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.202 local terms energy: -53.820929 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -230.482102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.482102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.519762 (E_RNA) where: Base-Base interactions energy: -154.073 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.006 local terms energy: -76.440970 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -197.860484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.860484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860484 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.097 local terms energy: -62.426960 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -220.974093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974093 (E_RNA) where: Base-Base interactions energy: -150.969 where: short stacking energy: -59.785 Base-Backbone interact. energy: -0.130 local terms energy: -69.874421 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -211.082995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.082995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.342726 (E_RNA) where: Base-Base interactions energy: -141.528 where: short stacking energy: -59.713 Base-Backbone interact. energy: 0.462 local terms energy: -70.277172 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -213.090722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.090722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.158171 (E_RNA) where: Base-Base interactions energy: -140.384 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.152 local terms energy: -72.622725 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -173.798675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.798675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.053572 (E_RNA) where: Base-Base interactions energy: -110.805 where: short stacking energy: -42.928 Base-Backbone interact. energy: 0.492 local terms energy: -63.740458 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -155.692889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.692889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.841509 (E_RNA) where: Base-Base interactions energy: -88.343 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.189 local terms energy: -67.308949 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -141.025820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.025820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.092985 (E_RNA) where: Base-Base interactions energy: -81.470 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.209 local terms energy: -59.413976 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -136.737008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.737008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.883855 (E_RNA) where: Base-Base interactions energy: -80.460 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.347 local terms energy: -56.077016 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -132.041105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.041105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.080636 (E_RNA) where: Base-Base interactions energy: -79.143 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.344 local terms energy: -52.593034 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -232.624720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.624720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.945551 (E_RNA) where: Base-Base interactions energy: -156.142 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.187 local terms energy: -76.616246 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -225.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.503523 (E_RNA) where: Base-Base interactions energy: -153.768 where: short stacking energy: -63.375 Base-Backbone interact. energy: 0.452 local terms energy: -72.187465 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -217.404045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.404045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.452401 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.014 local terms energy: -72.525405 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -219.382386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444198 (E_RNA) where: Base-Base interactions energy: -153.063 where: short stacking energy: -59.065 Base-Backbone interact. energy: 0.737 local terms energy: -67.118850 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -208.472768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.472768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.855974 (E_RNA) where: Base-Base interactions energy: -139.222 where: short stacking energy: -59.230 Base-Backbone interact. energy: -0.181 local terms energy: -69.452480 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -173.697269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.697269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.697269 (E_RNA) where: Base-Base interactions energy: -109.584 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.962 local terms energy: -63.151384 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -148.833811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.928922 (E_RNA) where: Base-Base interactions energy: -93.596 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.559 local terms energy: -54.773901 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -148.098145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.098145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.068964 (E_RNA) where: Base-Base interactions energy: -89.479 where: short stacking energy: -37.777 Base-Backbone interact. energy: 1.329 local terms energy: -61.918993 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 1.971 (S_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: 197 Temperature: 1.300000 Total energy: -134.083682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.191593 (E_RNA) where: Base-Base interactions energy: -84.251 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.723 local terms energy: -49.217611 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -132.037476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.037476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.489483 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -34.106 Base-Backbone interact. energy: 1.112 local terms energy: -59.071029 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -218.801982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.801982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.859641 (E_RNA) where: Base-Base interactions energy: -148.690 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.309 local terms energy: -69.860635 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -228.586217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.586217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.775082 (E_RNA) where: Base-Base interactions energy: -152.027 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.008 local terms energy: -76.740184 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -220.713653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713653 (E_RNA) where: Base-Base interactions energy: -144.255 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.418 local terms energy: -76.041438 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.050000 Total energy: -218.479208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.601567 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -59.378 Base-Backbone interact. energy: 0.464 local terms energy: -75.108324 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -204.840538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.840538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854683 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -58.609 Base-Backbone interact. energy: -0.406 local terms energy: -63.200530 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -156.246619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.246619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.408986 (E_RNA) where: Base-Base interactions energy: -93.271 where: short stacking energy: -47.923 Base-Backbone interact. energy: 0.057 local terms energy: -63.194361 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -154.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.606902 (E_RNA) where: Base-Base interactions energy: -93.343 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.095 local terms energy: -61.168836 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.250000 Total energy: -143.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.067266 (E_RNA) where: Base-Base interactions energy: -89.067 where: short stacking energy: -33.567 Base-Backbone interact. energy: 0.416 local terms energy: -55.416492 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -147.698812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.698812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.834628 (E_RNA) where: Base-Base interactions energy: -83.227 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.174 local terms energy: -64.432931 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -125.168135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.227592 (E_RNA) where: Base-Base interactions energy: -83.284 where: short stacking energy: -31.952 Base-Backbone interact. energy: -0.220 local terms energy: -41.724233 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -227.272281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.272281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.446653 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -61.824 Base-Backbone interact. energy: 0.333 local terms energy: -72.290557 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -230.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.561036 (E_RNA) where: Base-Base interactions energy: -151.344 where: short stacking energy: -62.485 Base-Backbone interact. energy: -0.004 local terms energy: -79.212267 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -228.310068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.310068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318490 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -64.714 Base-Backbone interact. energy: 0.297 local terms energy: -72.731972 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -217.099937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717037 (E_RNA) where: Base-Base interactions energy: -146.416 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.148 local terms energy: -72.152601 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -219.856522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.856522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.922319 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.000 local terms energy: -79.128085 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -161.791799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.791799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.887008 (E_RNA) where: Base-Base interactions energy: -97.639 where: short stacking energy: -50.729 Base-Backbone interact. energy: 0.341 local terms energy: -64.588789 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -156.959606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.959606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.959606 (E_RNA) where: Base-Base interactions energy: -98.546 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.193 local terms energy: -58.220117 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -141.639669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.639669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.686208 (E_RNA) where: Base-Base interactions energy: -80.582 where: short stacking energy: -37.090 Base-Backbone interact. energy: 0.137 local terms energy: -61.241482 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -135.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.283272 (E_RNA) where: Base-Base interactions energy: -79.446 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.023 local terms energy: -55.813751 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -137.537612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.578884 (E_RNA) where: Base-Base interactions energy: -84.947 where: short stacking energy: -38.033 Base-Backbone interact. energy: 0.192 local terms energy: -52.823542 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -228.922361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.922361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.047134 (E_RNA) where: Base-Base interactions energy: -159.699 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.303 local terms energy: -69.045468 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -220.107240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.107240 (E_RNA) where: Base-Base interactions energy: -141.418 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.518 local terms energy: -78.170930 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -224.005952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.005952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.053673 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -56.278 Base-Backbone interact. energy: -1.342 local terms energy: -73.318015 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -213.730081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.875886 (E_RNA) where: Base-Base interactions energy: -145.941 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.019 local terms energy: -67.915881 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -226.276076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.276076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.292519 (E_RNA) where: Base-Base interactions energy: -159.343 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.047 local terms energy: -66.902141 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -160.008728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.008728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.151733 (E_RNA) where: Base-Base interactions energy: -96.130 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.135 local terms energy: -63.886842 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -160.138088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.138088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.169806 (E_RNA) where: Base-Base interactions energy: -104.236 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.505 local terms energy: -55.428854 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -147.893471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.893471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.131938 (E_RNA) where: Base-Base interactions energy: -97.821 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.715 local terms energy: -49.596298 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -152.239798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.239798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.445789 (E_RNA) where: Base-Base interactions energy: -90.330 where: short stacking energy: -44.716 Base-Backbone interact. energy: -1.085 local terms energy: -61.031306 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -143.576484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.576484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.648148 (E_RNA) where: Base-Base interactions energy: -80.617 where: short stacking energy: -34.700 Base-Backbone interact. energy: -0.714 local terms energy: -62.317111 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -233.437837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.437837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.800013 (E_RNA) where: Base-Base interactions energy: -153.388 where: short stacking energy: -71.086 Base-Backbone interact. energy: -0.427 local terms energy: -79.985374 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -228.275277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.275277 (E_RNA) where: Base-Base interactions energy: -164.165 where: short stacking energy: -63.322 Base-Backbone interact. energy: 2.391 local terms energy: -66.500837 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -220.553792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.553792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.667427 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.145 local terms energy: -73.763773 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -227.703940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.703940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.703940 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -65.831 Base-Backbone interact. energy: -0.815 local terms energy: -62.197477 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -207.852118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.852118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.918632 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.051 local terms energy: -59.856740 where: bonds (distance) C4'-P energy: -6.649 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -156.434134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.434134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.464314 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -47.849 Base-Backbone interact. energy: 2.341 local terms energy: -66.180710 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -153.966890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.966890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.521602 (E_RNA) where: Base-Base interactions energy: -89.775 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.202 local terms energy: -64.545233 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -144.733160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.733160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.733160 (E_RNA) where: Base-Base interactions energy: -83.603 where: short stacking energy: -38.620 Base-Backbone interact. energy: -0.169 local terms energy: -60.960480 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.300000 Total energy: -136.624615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.624615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.633455 (E_RNA) where: Base-Base interactions energy: -75.808 where: short stacking energy: -38.634 Base-Backbone interact. energy: -0.140 local terms energy: -60.685634 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -139.147757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.147757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159185 (E_RNA) where: Base-Base interactions energy: -88.558 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.067 local terms energy: -50.533713 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -240.951908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.951908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.063368 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.118 local terms energy: -78.682591 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -220.312572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377797 (E_RNA) where: Base-Base interactions energy: -144.523 where: short stacking energy: -62.086 Base-Backbone interact. energy: -0.011 local terms energy: -75.844303 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -217.731809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.731809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.853332 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.007 local terms energy: -68.236080 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -215.632212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.632212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.665595 (E_RNA) where: Base-Base interactions energy: -149.560 where: short stacking energy: -53.026 Base-Backbone interact. energy: 0.364 local terms energy: -66.469316 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -216.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.981899 (E_RNA) where: Base-Base interactions energy: -150.590 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.031 local terms energy: -66.361643 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -151.550585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582116 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -46.822 Base-Backbone interact. energy: 0.341 local terms energy: -59.672826 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -143.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.983797 (E_RNA) where: Base-Base interactions energy: -88.012 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.114 local terms energy: -55.857731 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -1.187 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -162.336508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.336508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.461877 (E_RNA) where: Base-Base interactions energy: -105.576 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.340 local terms energy: -56.545604 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -141.287538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.287538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.403946 (E_RNA) where: Base-Base interactions energy: -82.367 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.703 local terms energy: -58.333482 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -133.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.584690 (E_RNA) where: Base-Base interactions energy: -73.875 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.108 local terms energy: -60.601812 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -233.547224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.547224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.657057 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.230 local terms energy: -76.298055 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -224.411289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.420253 (E_RNA) where: Base-Base interactions energy: -143.845 where: short stacking energy: -65.857 Base-Backbone interact. energy: -0.001 local terms energy: -80.574436 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -223.529950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.604213 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.133 local terms energy: -64.161917 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -208.204111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.204111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.371648 (E_RNA) where: Base-Base interactions energy: -135.868 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.115 local terms energy: -72.388647 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -210.403075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.624583 (E_RNA) where: Base-Base interactions energy: -141.421 where: short stacking energy: -59.043 Base-Backbone interact. energy: -0.970 local terms energy: -68.234001 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -160.893773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.893773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.967441 (E_RNA) where: Base-Base interactions energy: -109.333 where: short stacking energy: -43.898 Base-Backbone interact. energy: -0.869 local terms energy: -50.765909 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -146.324816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.324816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.329376 (E_RNA) where: Base-Base interactions energy: -89.551 where: short stacking energy: -46.747 Base-Backbone interact. energy: -1.662 local terms energy: -55.116359 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -145.799247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.799247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.988800 (E_RNA) where: Base-Base interactions energy: -84.871 where: short stacking energy: -40.858 Base-Backbone interact. energy: -0.099 local terms energy: -61.018749 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -148.180985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.180985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.424931 (E_RNA) where: Base-Base interactions energy: -92.848 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.046 local terms energy: -55.531075 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -138.664179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.664179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.754170 (E_RNA) where: Base-Base interactions energy: -76.905 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.454 local terms energy: -61.395133 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -226.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.248365 (E_RNA) where: Base-Base interactions energy: -154.603 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.084 local terms energy: -71.561255 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -227.268545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.268545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.343838 (E_RNA) where: Base-Base interactions energy: -144.883 where: short stacking energy: -68.446 Base-Backbone interact. energy: -0.018 local terms energy: -82.442676 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -234.869428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.869428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974306 (E_RNA) where: Base-Base interactions energy: -157.245 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.428 local terms energy: -77.302038 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -191.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.648045 (E_RNA) where: Base-Base interactions energy: -124.238 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.147 local terms energy: -69.263431 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 1.929 (S_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: 204 Temperature: 1.100000 Total energy: -216.998295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.998295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.072653 (E_RNA) where: Base-Base interactions energy: -144.873 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.039 local terms energy: -72.160095 where: bonds (distance) C4'-P energy: -9.197 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -161.968008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.968008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.968008 (E_RNA) where: Base-Base interactions energy: -100.108 where: short stacking energy: -50.807 Base-Backbone interact. energy: -0.069 local terms energy: -61.791139 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -153.763157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.011542 (E_RNA) where: Base-Base interactions energy: -88.750 where: short stacking energy: -50.977 Base-Backbone interact. energy: 0.748 local terms energy: -66.009702 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -142.389390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.389390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.621093 (E_RNA) where: Base-Base interactions energy: -83.253 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.339 local terms energy: -59.028568 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -159.842865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.842865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.528471 (E_RNA) where: Base-Base interactions energy: -106.158 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.081 local terms energy: -54.289175 where: bonds (distance) C4'-P energy: -5.508 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -137.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.019160 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -31.410 Base-Backbone interact. energy: -0.035 local terms energy: -53.657441 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -1.401 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -231.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.065169 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.432 local terms energy: -77.302544 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -227.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.584708 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.001 local terms energy: -80.742213 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -220.021495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.021495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.123480 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -56.845 Base-Backbone interact. energy: 0.341 local terms energy: -70.354109 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -219.070372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.070372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.115855 (E_RNA) where: Base-Base interactions energy: -142.879 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.001 local terms energy: -76.236121 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -210.295724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.295724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322943 (E_RNA) where: Base-Base interactions energy: -145.785 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.126 local terms energy: -64.412343 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -147.203793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.203793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.478289 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -39.893 Base-Backbone interact. energy: 0.690 local terms energy: -55.918224 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -142.686959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.686959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.699790 (E_RNA) where: Base-Base interactions energy: -81.656 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.320 local terms energy: -60.724413 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -145.113069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.113069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.358867 (E_RNA) where: Base-Base interactions energy: -83.995 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.150 local terms energy: -61.214265 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -139.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.505435 (E_RNA) where: Base-Base interactions energy: -95.021 where: short stacking energy: -37.493 Base-Backbone interact. energy: -0.208 local terms energy: -44.276445 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -144.100994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.100994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.109992 (E_RNA) where: Base-Base interactions energy: -94.627 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.025 local terms energy: -49.458442 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -229.532553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.550969 (E_RNA) where: Base-Base interactions energy: -148.459 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.002 local terms energy: -81.089833 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -234.250558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.250558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.434259 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -64.942 Base-Backbone interact. energy: 0.080 local terms energy: -65.634446 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -226.712588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.712588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.857647 (E_RNA) where: Base-Base interactions energy: -152.453 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.030 local terms energy: -74.374521 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -219.948907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.948907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.059289 (E_RNA) where: Base-Base interactions energy: -147.878 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.020 local terms energy: -72.160842 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -155.885629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.885629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.912693 (E_RNA) where: Base-Base interactions energy: -95.880 where: short stacking energy: -43.425 Base-Backbone interact. energy: -0.217 local terms energy: -59.815323 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -198.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.504943 (E_RNA) where: Base-Base interactions energy: -125.406 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.099 local terms energy: -73.999151 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -144.675819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.675819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.705728 (E_RNA) where: Base-Base interactions energy: -80.779 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.039 local terms energy: -63.888470 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -136.344977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.344977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.602362 (E_RNA) where: Base-Base interactions energy: -79.288 where: short stacking energy: -38.078 Base-Backbone interact. energy: -0.697 local terms energy: -56.617682 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -145.357540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.357540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.370327 (E_RNA) where: Base-Base interactions energy: -89.054 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.203 local terms energy: -56.113450 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -137.303585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.303585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.345546 (E_RNA) where: Base-Base interactions energy: -84.116 where: short stacking energy: -39.044 Base-Backbone interact. energy: 1.498 local terms energy: -54.727022 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -227.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.495180 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -58.183 Base-Backbone interact. energy: -0.575 local terms energy: -77.269020 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 0.950000 Total energy: -229.333489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.333489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.340571 (E_RNA) where: Base-Base interactions energy: -157.454 where: short stacking energy: -67.802 Base-Backbone interact. energy: 2.141 local terms energy: -74.027906 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -224.282545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.282545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.386952 (E_RNA) where: Base-Base interactions energy: -160.780 where: short stacking energy: -67.137 Base-Backbone interact. energy: -0.069 local terms energy: -63.537400 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -212.195231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367374 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -51.531 Base-Backbone interact. energy: -1.219 local terms energy: -69.958195 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -152.454430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.454430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.544190 (E_RNA) where: Base-Base interactions energy: -91.071 where: short stacking energy: -33.613 Base-Backbone interact. energy: 0.607 local terms energy: -62.079903 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -3.033 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -199.995050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.995050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.240529 (E_RNA) where: Base-Base interactions energy: -136.020 where: short stacking energy: -62.595 Base-Backbone interact. energy: 1.807 local terms energy: -66.026908 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -139.973466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.973466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.100150 (E_RNA) where: Base-Base interactions energy: -81.360 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.260 local terms energy: -58.480588 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -3.093 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -148.981988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.981988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.045394 (E_RNA) where: Base-Base interactions energy: -87.491 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.423 local terms energy: -61.131526 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -142.131044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.131044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.269056 (E_RNA) where: Base-Base interactions energy: -80.593 where: short stacking energy: -34.249 Base-Backbone interact. energy: 1.061 local terms energy: -63.737182 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -136.623811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.703125 (E_RNA) where: Base-Base interactions energy: -81.841 where: short stacking energy: -33.847 Base-Backbone interact. energy: 0.355 local terms energy: -55.216783 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -241.266818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.266818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.355111 (E_RNA) where: Base-Base interactions energy: -164.327 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.293 local terms energy: -76.735097 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -225.553899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.553899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.656838 (E_RNA) where: Base-Base interactions energy: -149.996 where: short stacking energy: -62.369 Base-Backbone interact. energy: -0.029 local terms energy: -75.632281 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -224.313624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.313624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.342022 (E_RNA) where: Base-Base interactions energy: -146.649 where: short stacking energy: -62.293 Base-Backbone interact. energy: -1.106 local terms energy: -76.587585 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -201.176819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.176819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.249191 (E_RNA) where: Base-Base interactions energy: -131.019 where: short stacking energy: -53.744 Base-Backbone interact. energy: -0.046 local terms energy: -70.184212 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -197.467359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.467359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.551190 (E_RNA) where: Base-Base interactions energy: -132.460 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.158 local terms energy: -64.933458 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -143.474587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.474587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.632189 (E_RNA) where: Base-Base interactions energy: -88.821 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.602 local terms energy: -54.209623 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -144.979342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.979342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.150136 (E_RNA) where: Base-Base interactions energy: -85.336 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.488 local terms energy: -59.326317 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -9.509 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -136.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.668182 (E_RNA) where: Base-Base interactions energy: -76.608 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.035 local terms energy: -60.024417 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -149.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.607816 (E_RNA) where: Base-Base interactions energy: -90.772 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.059 local terms energy: -58.777382 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -127.202031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.202031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.209578 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -39.047 Base-Backbone interact. energy: 0.323 local terms energy: -47.895585 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -229.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.173663 (E_RNA) where: Base-Base interactions energy: -160.897 where: short stacking energy: -63.231 Base-Backbone interact. energy: 0.578 local terms energy: -68.854741 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -238.674177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.674177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.756328 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.401 local terms energy: -79.179234 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -214.093894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.093894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.093894 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.303 local terms energy: -72.927777 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: -0.000 (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: 209 Temperature: 1.050000 Total energy: -203.411735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.411735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.415376 (E_RNA) where: Base-Base interactions energy: -138.254 where: short stacking energy: -56.179 Base-Backbone interact. energy: -0.067 local terms energy: -65.094457 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -199.782499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.782499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.937045 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.158 local terms energy: -69.588136 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -150.727841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.727841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.786439 (E_RNA) where: Base-Base interactions energy: -100.598 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.131 local terms energy: -50.057589 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -0.718 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -150.247724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.247724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.364940 (E_RNA) where: Base-Base interactions energy: -91.912 where: short stacking energy: -41.193 Base-Backbone interact. energy: 0.565 local terms energy: -59.017968 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -152.821056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.914125 (E_RNA) where: Base-Base interactions energy: -91.659 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.002 local terms energy: -61.252236 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -184.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.147778 (E_RNA) where: Base-Base interactions energy: -112.296 where: short stacking energy: -48.583 Base-Backbone interact. energy: -0.396 local terms energy: -72.455646 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -132.823591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.823591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089647 (E_RNA) where: Base-Base interactions energy: -78.830 where: short stacking energy: -33.840 Base-Backbone interact. energy: 0.491 local terms energy: -54.750366 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -229.544166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.544166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552490 (E_RNA) where: Base-Base interactions energy: -157.626 where: short stacking energy: -63.776 Base-Backbone interact. energy: -0.017 local terms energy: -71.909987 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -226.109676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.109676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.214376 (E_RNA) where: Base-Base interactions energy: -156.230 where: short stacking energy: -60.212 Base-Backbone interact. energy: 0.349 local terms energy: -70.332852 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -218.532792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.532792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.661916 (E_RNA) where: Base-Base interactions energy: -152.469 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.092 local terms energy: -66.101297 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -205.720268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.720268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.797980 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -50.065 Base-Backbone interact. energy: 0.264 local terms energy: -69.362140 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -218.542364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603130 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.083 local terms energy: -72.086480 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -152.287468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.287468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.315732 (E_RNA) where: Base-Base interactions energy: -92.468 where: short stacking energy: -35.236 Base-Backbone interact. energy: 0.166 local terms energy: -60.012928 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -138.684828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.684828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759728 (E_RNA) where: Base-Base interactions energy: -81.902 where: short stacking energy: -34.329 Base-Backbone interact. energy: -0.108 local terms energy: -56.749740 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -144.153304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.153304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.487904 (E_RNA) where: Base-Base interactions energy: -85.467 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.254 local terms energy: -58.766585 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -188.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044143 (E_RNA) where: Base-Base interactions energy: -125.058 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.026 local terms energy: -62.959702 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -168.145555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.249950 (E_RNA) where: Base-Base interactions energy: -106.197 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.120 local terms energy: -61.932366 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -235.058762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.058762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.075981 (E_RNA) where: Base-Base interactions energy: -159.141 where: short stacking energy: -66.835 Base-Backbone interact. energy: -1.062 local terms energy: -74.873404 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -225.200288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.200288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.200288 (E_RNA) where: Base-Base interactions energy: -148.171 where: short stacking energy: -59.124 Base-Backbone interact. energy: 1.847 local terms energy: -78.876231 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -234.295972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.295972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.333242 (E_RNA) where: Base-Base interactions energy: -157.206 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.465 local terms energy: -76.662408 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -215.114011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.114011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.162277 (E_RNA) where: Base-Base interactions energy: -140.934 where: short stacking energy: -60.695 Base-Backbone interact. energy: 0.515 local terms energy: -74.743073 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -204.864538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.864538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864538 (E_RNA) where: Base-Base interactions energy: -141.810 where: short stacking energy: -52.146 Base-Backbone interact. energy: -0.068 local terms energy: -62.986691 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -167.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.744333 (E_RNA) where: Base-Base interactions energy: -107.837 where: short stacking energy: -48.202 Base-Backbone interact. energy: -0.247 local terms energy: -59.660354 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -163.906735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.906735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906735 (E_RNA) where: Base-Base interactions energy: -99.798 where: short stacking energy: -43.345 Base-Backbone interact. energy: 1.074 local terms energy: -65.182456 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: -0.000 (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: 211 Temperature: 1.250000 Total energy: -135.178317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.178317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.488606 (E_RNA) where: Base-Base interactions energy: -80.053 where: short stacking energy: -39.427 Base-Backbone interact. energy: 0.986 local terms energy: -56.420889 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -94.146812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.146812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.354851 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -27.763 Base-Backbone interact. energy: -0.125 local terms energy: -46.435152 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 4.208 (S_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: 211 Temperature: 1.350000 Total energy: -150.389870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.389870 (E_RNA) where: Base-Base interactions energy: -88.242 where: short stacking energy: -41.651 Base-Backbone interact. energy: -1.045 local terms energy: -61.102352 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -230.372812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.372812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.372812 (E_RNA) where: Base-Base interactions energy: -153.072 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.153 local terms energy: -77.147703 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -224.622642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.622642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.642352 (E_RNA) where: Base-Base interactions energy: -144.015 where: short stacking energy: -66.072 Base-Backbone interact. energy: -0.003 local terms energy: -80.624561 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -221.056095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.056095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.227979 (E_RNA) where: Base-Base interactions energy: -149.681 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.474 local terms energy: -71.072491 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -215.143814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.143814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.303124 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.008 local terms energy: -74.892204 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -207.938384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.938384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.940080 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.006 local terms energy: -66.995512 where: bonds (distance) C4'-P energy: -7.341 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -169.562914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.562914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.932608 (E_RNA) where: Base-Base interactions energy: -104.081 where: short stacking energy: -43.554 Base-Backbone interact. energy: -0.262 local terms energy: -65.589809 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -144.742767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.742767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.742767 (E_RNA) where: Base-Base interactions energy: -87.465 where: short stacking energy: -45.630 Base-Backbone interact. energy: -0.040 local terms energy: -57.237725 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: -0.000 (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: 212 Temperature: 1.250000 Total energy: -136.564090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.564090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.831665 (E_RNA) where: Base-Base interactions energy: -80.509 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.145 local terms energy: -56.177762 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -132.484207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.577301 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -35.263 Base-Backbone interact. energy: -0.202 local terms energy: -49.396772 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -126.846651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.846651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.899964 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.181 local terms energy: -54.828944 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -232.594837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.642876 (E_RNA) where: Base-Base interactions energy: -151.461 where: short stacking energy: -57.032 Base-Backbone interact. energy: 0.205 local terms energy: -81.387017 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -230.826324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.826324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.853940 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.225 local terms energy: -66.880708 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -217.802791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.802791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.230217 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -63.914 Base-Backbone interact. energy: 0.546 local terms energy: -71.755462 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -199.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.703317 (E_RNA) where: Base-Base interactions energy: -127.658 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.059 local terms energy: -71.986588 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -211.511952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.511952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.551363 (E_RNA) where: Base-Base interactions energy: -147.347 where: short stacking energy: -63.305 Base-Backbone interact. energy: 4.987 local terms energy: -69.190595 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -188.606374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.891590 (E_RNA) where: Base-Base interactions energy: -121.822 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.149 local terms energy: -66.921233 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -144.764282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.764282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.050453 (E_RNA) where: Base-Base interactions energy: -82.819 where: short stacking energy: -41.758 Base-Backbone interact. energy: 0.916 local terms energy: -63.147475 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -133.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.989498 (E_RNA) where: Base-Base interactions energy: -78.611 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.126 local terms energy: -55.252096 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -138.456633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.456633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532129 (E_RNA) where: Base-Base interactions energy: -84.669 where: short stacking energy: -33.212 Base-Backbone interact. energy: 1.103 local terms energy: -55.965685 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -130.309935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.309935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.556064 (E_RNA) where: Base-Base interactions energy: -72.875 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.042 local terms energy: -57.639414 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -243.240678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.240678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.240678 (E_RNA) where: Base-Base interactions energy: -168.087 where: short stacking energy: -67.551 Base-Backbone interact. energy: 0.545 local terms energy: -75.698552 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 0.950000 Total energy: -221.846199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.146430 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -59.541 Base-Backbone interact. energy: -0.028 local terms energy: -68.662857 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -211.079265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.079265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.124074 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -54.218 Base-Backbone interact. energy: -0.181 local terms energy: -68.577857 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -216.038643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.083860 (E_RNA) where: Base-Base interactions energy: -139.057 where: short stacking energy: -59.517 Base-Backbone interact. energy: -0.625 local terms energy: -76.401786 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -183.314131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.314131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.332497 (E_RNA) where: Base-Base interactions energy: -117.420 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.117 local terms energy: -65.795558 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -208.263554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.263554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.267661 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.770 local terms energy: -69.426195 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -156.355391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.355391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.807140 (E_RNA) where: Base-Base interactions energy: -96.374 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.420 local terms energy: -60.013120 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -141.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.464757 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -33.178 Base-Backbone interact. energy: -0.122 local terms energy: -57.347611 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -139.056013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.497340 (E_RNA) where: Base-Base interactions energy: -87.801 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.256 local terms energy: -51.440555 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -143.035807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.035807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.143913 (E_RNA) where: Base-Base interactions energy: -86.231 where: short stacking energy: -41.364 Base-Backbone interact. energy: 0.360 local terms energy: -57.272696 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -234.601566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259642 (E_RNA) where: Base-Base interactions energy: -155.554 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.136 local terms energy: -79.569455 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -224.623770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.623770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.670456 (E_RNA) where: Base-Base interactions energy: -149.388 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.085 local terms energy: -75.197098 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -231.896257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.012686 (E_RNA) where: Base-Base interactions energy: -154.221 where: short stacking energy: -62.223 Base-Backbone interact. energy: 0.284 local terms energy: -78.075191 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -205.256323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256323 (E_RNA) where: Base-Base interactions energy: -128.766 where: short stacking energy: -54.497 Base-Backbone interact. energy: -0.541 local terms energy: -75.949802 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (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: 215 Temperature: 1.100000 Total energy: -210.007309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.007309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.069263 (E_RNA) where: Base-Base interactions energy: -139.259 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.016 local terms energy: -70.794413 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -191.915262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.915262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.235839 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.028 local terms energy: -76.010272 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -159.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.069854 (E_RNA) where: Base-Base interactions energy: -99.547 where: short stacking energy: -45.689 Base-Backbone interact. energy: 0.130 local terms energy: -59.652146 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -162.157804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.157804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.634434 (E_RNA) where: Base-Base interactions energy: -99.834 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.537 local terms energy: -62.263209 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -138.308048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.308048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.380023 (E_RNA) where: Base-Base interactions energy: -78.465 where: short stacking energy: -35.104 Base-Backbone interact. energy: -0.356 local terms energy: -59.559466 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -137.424778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.424778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.942705 (E_RNA) where: Base-Base interactions energy: -80.482 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.860 local terms energy: -56.600965 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -235.881964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.881964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.881964 (E_RNA) where: Base-Base interactions energy: -162.036 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.159 local terms energy: -73.686751 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -231.732215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.732215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.767137 (E_RNA) where: Base-Base interactions energy: -154.886 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.036 local terms energy: -76.844719 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -214.539091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.539091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.620274 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -58.751 Base-Backbone interact. energy: 1.193 local terms energy: -68.609647 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -214.431012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.431012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.438862 (E_RNA) where: Base-Base interactions energy: -144.648 where: short stacking energy: -59.117 Base-Backbone interact. energy: 0.600 local terms energy: -70.391724 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -207.196541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.196541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.394030 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.679 local terms energy: -66.710946 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -194.336626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.336626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.368534 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.251 local terms energy: -68.633327 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -166.537150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.537150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.735416 (E_RNA) where: Base-Base interactions energy: -102.135 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.113 local terms energy: -64.487581 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -152.020498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.020498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.020498 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.115 local terms energy: -63.155159 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -2.128 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -136.646032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.646032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.844332 (E_RNA) where: Base-Base interactions energy: -75.203 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.900 local terms energy: -60.741741 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -135.887089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.887089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.297510 (E_RNA) where: Base-Base interactions energy: -76.861 where: short stacking energy: -31.503 Base-Backbone interact. energy: -0.087 local terms energy: -59.350096 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -239.596565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.596565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.618119 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.311 local terms energy: -75.398196 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -216.301553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.301553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.326199 (E_RNA) where: Base-Base interactions energy: -137.144 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.231 local terms energy: -78.951955 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -216.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.493633 (E_RNA) where: Base-Base interactions energy: -143.523 where: short stacking energy: -58.662 Base-Backbone interact. energy: 0.433 local terms energy: -73.403257 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -202.783777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.783777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820626 (E_RNA) where: Base-Base interactions energy: -146.253 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.259 local terms energy: -56.308381 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -216.726062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.028181 (E_RNA) where: Base-Base interactions energy: -139.740 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.100 local terms energy: -77.189017 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -216.406429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.406429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.533345 (E_RNA) where: Base-Base interactions energy: -152.134 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.182 local terms energy: -64.217409 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -154.749980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.749980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.757862 (E_RNA) where: Base-Base interactions energy: -96.019 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.382 local terms energy: -58.356992 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -142.141809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.141809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.283004 (E_RNA) where: Base-Base interactions energy: -78.443 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.346 local terms energy: -63.494078 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -133.681680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.681680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.014381 (E_RNA) where: Base-Base interactions energy: -78.586 where: short stacking energy: -36.596 Base-Backbone interact. energy: -1.231 local terms energy: -54.197148 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -143.632068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.632068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.654120 (E_RNA) where: Base-Base interactions energy: -86.389 where: short stacking energy: -36.333 Base-Backbone interact. energy: 2.315 local terms energy: -59.579977 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -231.036021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.435290 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -55.073 Base-Backbone interact. energy: -0.194 local terms energy: -77.025380 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -216.377100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.377100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.423346 (E_RNA) where: Base-Base interactions energy: -136.842 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.365 local terms energy: -79.216193 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -216.374910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.374910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.404291 (E_RNA) where: Base-Base interactions energy: -146.126 where: short stacking energy: -66.627 Base-Backbone interact. energy: -0.001 local terms energy: -70.276688 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -222.613933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.613933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.626497 (E_RNA) where: Base-Base interactions energy: -153.707 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.109 local terms energy: -68.810140 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -211.100052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.100052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.252216 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.179 local terms energy: -66.187234 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -211.136219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.136219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.209536 (E_RNA) where: Base-Base interactions energy: -138.873 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.003 local terms energy: -72.334059 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -151.831018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.831018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.925123 (E_RNA) where: Base-Base interactions energy: -86.821 where: short stacking energy: -44.882 Base-Backbone interact. energy: -1.329 local terms energy: -63.775467 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -146.336204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.336204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.557130 (E_RNA) where: Base-Base interactions energy: -87.044 where: short stacking energy: -43.274 Base-Backbone interact. energy: -0.092 local terms energy: -59.421668 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -135.783344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.783344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.783344 (E_RNA) where: Base-Base interactions energy: -79.168 where: short stacking energy: -32.671 Base-Backbone interact. energy: -0.113 local terms energy: -56.501770 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: -0.000 (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: 218 Temperature: 1.350000 Total energy: -148.551418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.985613 (E_RNA) where: Base-Base interactions energy: -96.367 where: short stacking energy: -48.257 Base-Backbone interact. energy: -0.684 local terms energy: -51.935168 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -235.044819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.044819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.300614 (E_RNA) where: Base-Base interactions energy: -159.719 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.008 local terms energy: -75.574251 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -223.308120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.308120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.329181 (E_RNA) where: Base-Base interactions energy: -149.221 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.013 local terms energy: -74.095557 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -206.632526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.632526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.673984 (E_RNA) where: Base-Base interactions energy: -135.856 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.029 local terms energy: -70.788830 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -221.057733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.057733 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -61.391 Base-Backbone interact. energy: -0.099 local terms energy: -72.049254 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -202.876482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.876482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.879301 (E_RNA) where: Base-Base interactions energy: -140.792 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.001 local terms energy: -62.085994 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -204.136307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.136307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.336684 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.181 local terms energy: -68.238323 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -168.738198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.738198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.888880 (E_RNA) where: Base-Base interactions energy: -102.225 where: short stacking energy: -51.063 Base-Backbone interact. energy: -0.056 local terms energy: -66.607483 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -139.139343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.139343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.425860 (E_RNA) where: Base-Base interactions energy: -77.788 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.217 local terms energy: -61.420599 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -133.253719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.253719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.386048 (E_RNA) where: Base-Base interactions energy: -81.996 where: short stacking energy: -37.550 Base-Backbone interact. energy: -0.572 local terms energy: -50.818467 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -132.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.475296 (E_RNA) where: Base-Base interactions energy: -70.501 where: short stacking energy: -34.793 Base-Backbone interact. energy: 0.907 local terms energy: -62.881302 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -233.148561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.148561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.159635 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -60.908 Base-Backbone interact. energy: -0.007 local terms energy: -73.078998 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -214.761806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.010091 (E_RNA) where: Base-Base interactions energy: -144.833 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.079 local terms energy: -70.098010 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -215.611408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.611408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611408 (E_RNA) where: Base-Base interactions energy: -142.288 where: short stacking energy: -49.910 Base-Backbone interact. energy: 0.444 local terms energy: -73.767366 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -215.016518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.016518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.218962 (E_RNA) where: Base-Base interactions energy: -131.855 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.441 local terms energy: -82.923647 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -199.932965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.932965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.202544 (E_RNA) where: Base-Base interactions energy: -125.587 where: short stacking energy: -47.097 Base-Backbone interact. energy: 0.243 local terms energy: -74.858401 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -175.653248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.653248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.888479 (E_RNA) where: Base-Base interactions energy: -100.195 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.239 local terms energy: -75.454782 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -142.421064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.421064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.424834 (E_RNA) where: Base-Base interactions energy: -88.533 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.951 local terms energy: -52.940054 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -8.441 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -191.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.843135 (E_RNA) where: Base-Base interactions energy: -118.315 where: short stacking energy: -52.981 Base-Backbone interact. energy: -0.113 local terms energy: -73.416084 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -145.268042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.268042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.326679 (E_RNA) where: Base-Base interactions energy: -89.717 where: short stacking energy: -46.740 Base-Backbone interact. energy: -1.624 local terms energy: -53.986259 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -93.338409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.338409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.763454 (E_RNA) where: Base-Base interactions energy: -59.742 where: short stacking energy: -24.889 Base-Backbone interact. energy: 0.471 local terms energy: -35.492196 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -4.292 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -230.895171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.895171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.006767 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -65.375 Base-Backbone interact. energy: -0.131 local terms energy: -78.924153 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -228.638807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.638807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.687671 (E_RNA) where: Base-Base interactions energy: -153.633 where: short stacking energy: -66.430 Base-Backbone interact. energy: -0.070 local terms energy: -74.984523 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -211.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.549063 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.119 local terms energy: -74.075797 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -211.830267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.830267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.920583 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.177 local terms energy: -70.884019 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -0.905 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -200.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.443331 (E_RNA) where: Base-Base interactions energy: -135.579 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.096 local terms energy: -64.768548 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -149.624209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.624209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.632276 (E_RNA) where: Base-Base interactions energy: -86.883 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.292 local terms energy: -62.457722 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -153.039369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.039369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.047992 (E_RNA) where: Base-Base interactions energy: -90.938 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.576 local terms energy: -61.533231 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -150.746579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.746579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.046715 (E_RNA) where: Base-Base interactions energy: -85.602 where: short stacking energy: -37.702 Base-Backbone interact. energy: -0.092 local terms energy: -65.353320 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -139.694786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.694786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.694786 (E_RNA) where: Base-Base interactions energy: -80.603 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.063 local terms energy: -59.027981 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -139.719701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.719701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.747618 (E_RNA) where: Base-Base interactions energy: -79.041 where: short stacking energy: -37.104 Base-Backbone interact. energy: -0.146 local terms energy: -60.560747 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -234.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092235 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -60.517 Base-Backbone interact. energy: 0.036 local terms energy: -78.684332 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -225.373432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.373432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.373432 (E_RNA) where: Base-Base interactions energy: -153.513 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.705 local terms energy: -71.155777 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -215.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.401904 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.341 local terms energy: -84.575571 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -219.091909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.091909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.141706 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.013 local terms energy: -70.226707 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -195.933040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.933040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.935356 (E_RNA) where: Base-Base interactions energy: -122.789 where: short stacking energy: -60.396 Base-Backbone interact. energy: -0.099 local terms energy: -73.047434 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -145.555507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.555507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.607928 (E_RNA) where: Base-Base interactions energy: -88.924 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.157 local terms energy: -56.527241 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -158.243436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.243436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.468757 (E_RNA) where: Base-Base interactions energy: -97.756 where: short stacking energy: -45.932 Base-Backbone interact. energy: -1.016 local terms energy: -59.696512 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -148.174069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.174069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.263246 (E_RNA) where: Base-Base interactions energy: -92.569 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.119 local terms energy: -55.575129 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -142.678609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.678609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.786507 (E_RNA) where: Base-Base interactions energy: -86.755 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.075 local terms energy: -55.956683 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -131.730873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.730873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.798804 (E_RNA) where: Base-Base interactions energy: -76.908 where: short stacking energy: -33.674 Base-Backbone interact. energy: -0.054 local terms energy: -54.837320 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -233.658737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.658737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.693305 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -62.799 Base-Backbone interact. energy: 0.102 local terms energy: -70.341667 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -226.848505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.848505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.854134 (E_RNA) where: Base-Base interactions energy: -148.410 where: short stacking energy: -58.793 Base-Backbone interact. energy: 0.331 local terms energy: -78.774806 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -223.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.132959 (E_RNA) where: Base-Base interactions energy: -155.966 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.058 local terms energy: -67.109472 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -207.347173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.392913 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -60.562 Base-Backbone interact. energy: -0.099 local terms energy: -66.757305 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -210.225012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.225012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.339927 (E_RNA) where: Base-Base interactions energy: -141.278 where: short stacking energy: -54.587 Base-Backbone interact. energy: 0.010 local terms energy: -69.071557 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -152.470222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.470222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.490739 (E_RNA) where: Base-Base interactions energy: -85.765 where: short stacking energy: -36.740 Base-Backbone interact. energy: -0.002 local terms energy: -66.724707 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -155.651342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.651342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.651342 (E_RNA) where: Base-Base interactions energy: -88.869 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.005 local terms energy: -66.777707 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -10.682 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -143.530434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.530434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.673785 (E_RNA) where: Base-Base interactions energy: -92.079 where: short stacking energy: -41.898 Base-Backbone interact. energy: 0.263 local terms energy: -51.857688 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -137.988380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.988380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.134114 (E_RNA) where: Base-Base interactions energy: -81.603 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.115 local terms energy: -56.416045 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -130.843832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.843832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.037910 (E_RNA) where: Base-Base interactions energy: -81.540 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.039 local terms energy: -49.459308 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -10.321 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -232.903480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908765 (E_RNA) where: Base-Base interactions energy: -162.895 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.003 local terms energy: -70.009908 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -230.280582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.280582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.280582 (E_RNA) where: Base-Base interactions energy: -157.228 where: short stacking energy: -54.085 Base-Backbone interact. energy: -0.132 local terms energy: -72.920412 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -226.882756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.882756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.270235 (E_RNA) where: Base-Base interactions energy: -152.933 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.104 local terms energy: -74.234179 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -214.367862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.367862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.406400 (E_RNA) where: Base-Base interactions energy: -144.656 where: short stacking energy: -51.925 Base-Backbone interact. energy: -0.840 local terms energy: -68.910510 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -206.276883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.276883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.565002 (E_RNA) where: Base-Base interactions energy: -137.569 where: short stacking energy: -49.746 Base-Backbone interact. energy: -0.023 local terms energy: -68.972899 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -157.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.780790 (E_RNA) where: Base-Base interactions energy: -93.196 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.126 local terms energy: -64.457862 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -149.163405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.163405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.199785 (E_RNA) where: Base-Base interactions energy: -90.594 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.098 local terms energy: -58.507457 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -181.524635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.524635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.775487 (E_RNA) where: Base-Base interactions energy: -123.006 where: short stacking energy: -57.628 Base-Backbone interact. energy: -0.343 local terms energy: -58.426995 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -151.813569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.813569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.948081 (E_RNA) where: Base-Base interactions energy: -90.171 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.070 local terms energy: -61.706885 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -135.345314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.345314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.507893 (E_RNA) where: Base-Base interactions energy: -81.811 where: short stacking energy: -34.918 Base-Backbone interact. energy: -0.208 local terms energy: -53.489070 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -232.273926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.273926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.273926 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.105 local terms energy: -83.434915 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -232.843961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.843961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.858542 (E_RNA) where: Base-Base interactions energy: -156.551 where: short stacking energy: -59.378 Base-Backbone interact. energy: 0.152 local terms energy: -76.459425 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -222.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.684391 (E_RNA) where: Base-Base interactions energy: -158.278 where: short stacking energy: -55.708 Base-Backbone interact. energy: -0.449 local terms energy: -63.957858 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -205.850770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.850770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.924241 (E_RNA) where: Base-Base interactions energy: -141.066 where: short stacking energy: -60.219 Base-Backbone interact. energy: 0.159 local terms energy: -65.018181 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -190.740997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.740997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.970728 (E_RNA) where: Base-Base interactions energy: -126.505 where: short stacking energy: -56.892 Base-Backbone interact. energy: -0.095 local terms energy: -64.370233 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -183.514881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.514881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572867 (E_RNA) where: Base-Base interactions energy: -117.709 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.002 local terms energy: -65.861916 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -168.701226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.701226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.701226 (E_RNA) where: Base-Base interactions energy: -110.867 where: short stacking energy: -48.393 Base-Backbone interact. energy: 0.225 local terms energy: -58.059498 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -148.549070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.549070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.592320 (E_RNA) where: Base-Base interactions energy: -90.437 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.101 local terms energy: -58.053619 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -156.944681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.944681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.081091 (E_RNA) where: Base-Base interactions energy: -96.932 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.002 local terms energy: -60.147744 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -134.379473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.379473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.720025 (E_RNA) where: Base-Base interactions energy: -75.884 where: short stacking energy: -33.886 Base-Backbone interact. energy: 0.640 local terms energy: -59.476159 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -225.082809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.082809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.152096 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.706 local terms energy: -73.070410 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -222.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.951418 (E_RNA) where: Base-Base interactions energy: -155.091 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.002 local terms energy: -67.858221 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -217.008790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.008790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008790 (E_RNA) where: Base-Base interactions energy: -140.000 where: short stacking energy: -56.767 Base-Backbone interact. energy: -0.441 local terms energy: -76.567359 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -214.657471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.657471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.667954 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -51.503 Base-Backbone interact. energy: -0.347 local terms energy: -72.381490 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -188.929938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.929938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.063373 (E_RNA) where: Base-Base interactions energy: -123.948 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.019 local terms energy: -65.096037 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -151.876799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.876799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.934720 (E_RNA) where: Base-Base interactions energy: -88.088 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.046 local terms energy: -63.801597 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -157.818662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.818662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168560 (E_RNA) where: Base-Base interactions energy: -97.533 where: short stacking energy: -43.837 Base-Backbone interact. energy: 0.130 local terms energy: -60.765127 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -135.138515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.138515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.199181 (E_RNA) where: Base-Base interactions energy: -79.152 where: short stacking energy: -20.861 Base-Backbone interact. energy: -0.273 local terms energy: -55.774441 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -176.101698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.101698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.205769 (E_RNA) where: Base-Base interactions energy: -108.181 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.919 local terms energy: -67.106302 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -148.588605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.588605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.623022 (E_RNA) where: Base-Base interactions energy: -92.079 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.148 local terms energy: -56.396632 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -237.295826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.295826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.448160 (E_RNA) where: Base-Base interactions energy: -161.216 where: short stacking energy: -54.850 Base-Backbone interact. energy: 0.360 local terms energy: -76.591988 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -232.801063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.801063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.818484 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -61.077 Base-Backbone interact. energy: 1.361 local terms energy: -75.001626 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -226.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.907639 (E_RNA) where: Base-Base interactions energy: -158.828 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.477 local terms energy: -67.602699 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -1.996 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -203.431547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.431547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.458660 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.006 local terms energy: -76.744314 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -215.172822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.172822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840272 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.373 local terms energy: -73.323748 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -151.055369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.055369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.190157 (E_RNA) where: Base-Base interactions energy: -88.623 where: short stacking energy: -37.043 Base-Backbone interact. energy: -0.558 local terms energy: -62.008395 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -153.242233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.242233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.646873 (E_RNA) where: Base-Base interactions energy: -86.098 where: short stacking energy: -42.529 Base-Backbone interact. energy: -0.377 local terms energy: -67.171673 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -142.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.749547 (E_RNA) where: Base-Base interactions energy: -86.017 where: short stacking energy: -36.448 Base-Backbone interact. energy: 1.613 local terms energy: -58.345022 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: 0.261 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -134.332243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.332243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356750 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -27.885 Base-Backbone interact. energy: -0.291 local terms energy: -65.536148 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -147.689321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.689321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.728229 (E_RNA) where: Base-Base interactions energy: -94.274 where: short stacking energy: -44.914 Base-Backbone interact. energy: -0.063 local terms energy: -53.391409 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -9.189 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -227.129214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.129214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.242592 (E_RNA) where: Base-Base interactions energy: -153.634 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.014 local terms energy: -73.594678 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -228.803260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.803260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.803260 (E_RNA) where: Base-Base interactions energy: -157.130 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.037 local terms energy: -71.636320 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.000000 Total energy: -224.621640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.621640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.654700 (E_RNA) where: Base-Base interactions energy: -149.593 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.462 local terms energy: -74.599188 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -215.913012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.913012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.977957 (E_RNA) where: Base-Base interactions energy: -141.163 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.001 local terms energy: -74.813748 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -218.794869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.794869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889616 (E_RNA) where: Base-Base interactions energy: -152.053 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.034 local terms energy: -66.802735 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -155.513543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.513543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.574397 (E_RNA) where: Base-Base interactions energy: -100.396 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.147 local terms energy: -55.032265 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -8.276 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -157.170269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.170269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.210528 (E_RNA) where: Base-Base interactions energy: -95.595 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.249 local terms energy: -61.366164 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -144.116898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.116898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.294199 (E_RNA) where: Base-Base interactions energy: -82.195 where: short stacking energy: -31.554 Base-Backbone interact. energy: -0.160 local terms energy: -61.939081 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -146.515491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.515491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.616302 (E_RNA) where: Base-Base interactions energy: -83.280 where: short stacking energy: -36.399 Base-Backbone interact. energy: 0.027 local terms energy: -63.363655 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -134.570251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.570251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.644469 (E_RNA) where: Base-Base interactions energy: -80.848 where: short stacking energy: -34.726 Base-Backbone interact. energy: -1.150 local terms energy: -52.646877 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -227.745024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.745024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915525 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.098 local terms energy: -65.602661 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -234.934456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.941721 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.080 local terms energy: -73.825191 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -210.856563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.856563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.856563 (E_RNA) where: Base-Base interactions energy: -135.967 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.077 local terms energy: -74.811905 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.050000 Total energy: -218.793437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.939699 (E_RNA) where: Base-Base interactions energy: -142.851 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.686 local terms energy: -75.402115 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -211.377562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.377562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.412867 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.029 local terms energy: -68.957798 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -170.499335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.499335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.574904 (E_RNA) where: Base-Base interactions energy: -103.993 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.056 local terms energy: -66.526106 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -162.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.037208 (E_RNA) where: Base-Base interactions energy: -96.008 where: short stacking energy: -44.835 Base-Backbone interact. energy: -0.220 local terms energy: -65.809100 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -137.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.376927 (E_RNA) where: Base-Base interactions energy: -83.551 where: short stacking energy: -41.175 Base-Backbone interact. energy: -0.062 local terms energy: -53.763779 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -137.505610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.505610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.786079 (E_RNA) where: Base-Base interactions energy: -90.752 where: short stacking energy: -40.386 Base-Backbone interact. energy: 0.877 local terms energy: -47.910416 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -149.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.945591 (E_RNA) where: Base-Base interactions energy: -84.298 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.684 local terms energy: -64.964325 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -232.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.943451 (E_RNA) where: Base-Base interactions energy: -163.074 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.641 local terms energy: -69.228777 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -217.121968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.121968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.415426 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.648 local terms energy: -60.861413 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -225.832582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.832833 (E_RNA) where: Base-Base interactions energy: -147.734 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.002 local terms energy: -78.097405 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -222.737610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.737610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.079922 (E_RNA) where: Base-Base interactions energy: -144.474 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.733 local terms energy: -77.872728 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -220.776522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.776522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822146 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -59.738 Base-Backbone interact. energy: -0.119 local terms energy: -77.496426 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -199.353631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.353631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.516315 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -53.070 Base-Backbone interact. energy: -0.440 local terms energy: -73.634455 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -148.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.532047 (E_RNA) where: Base-Base interactions energy: -82.935 where: short stacking energy: -37.410 Base-Backbone interact. energy: -0.101 local terms energy: -65.496283 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -138.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.468032 (E_RNA) where: Base-Base interactions energy: -85.130 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.096 local terms energy: -53.241466 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -144.038497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.038497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.039982 (E_RNA) where: Base-Base interactions energy: -80.890 where: short stacking energy: -38.948 Base-Backbone interact. energy: -0.121 local terms energy: -63.029117 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -148.449798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.449798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.455246 (E_RNA) where: Base-Base interactions energy: -95.696 where: short stacking energy: -47.142 Base-Backbone interact. energy: -0.034 local terms energy: -52.725385 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -3.185 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -227.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.406478 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -55.566 Base-Backbone interact. energy: 0.595 local terms energy: -75.070453 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -228.941890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.941890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.081455 (E_RNA) where: Base-Base interactions energy: -152.697 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.005 local terms energy: -76.379014 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -229.180578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.337410 (E_RNA) where: Base-Base interactions energy: -155.304 where: short stacking energy: -69.708 Base-Backbone interact. energy: -0.010 local terms energy: -74.023107 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -214.733312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.733312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736679 (E_RNA) where: Base-Base interactions energy: -141.859 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.025 local terms energy: -72.852371 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -205.432367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.432367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.490363 (E_RNA) where: Base-Base interactions energy: -137.651 where: short stacking energy: -64.079 Base-Backbone interact. energy: -0.023 local terms energy: -67.815835 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -200.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.761463 (E_RNA) where: Base-Base interactions energy: -127.775 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.085 local terms energy: -72.901549 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -146.880231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.880231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.911773 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -42.682 Base-Backbone interact. energy: -0.007 local terms energy: -59.437322 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -148.545395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.545395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.552698 (E_RNA) where: Base-Base interactions energy: -85.433 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.053 local terms energy: -63.067301 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -137.979702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.979702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.979702 (E_RNA) where: Base-Base interactions energy: -86.131 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.515 local terms energy: -51.333670 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -2.740 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.350000 Total energy: -139.881842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.881842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.897165 (E_RNA) where: Base-Base interactions energy: -78.743 where: short stacking energy: -32.752 Base-Backbone interact. energy: -0.393 local terms energy: -60.761046 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -232.345727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.345727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.392019 (E_RNA) where: Base-Base interactions energy: -154.293 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.402 local terms energy: -77.697568 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -223.203745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.325212 (E_RNA) where: Base-Base interactions energy: -151.021 where: short stacking energy: -58.299 Base-Backbone interact. energy: 0.147 local terms energy: -72.451394 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -218.722207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.722207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722207 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -66.321 Base-Backbone interact. energy: -0.021 local terms energy: -76.473342 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: -0.000 (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: 232 Temperature: 1.050000 Total energy: -213.144577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.144577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.233048 (E_RNA) where: Base-Base interactions energy: -139.773 where: short stacking energy: -53.752 Base-Backbone interact. energy: -0.019 local terms energy: -73.440908 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -210.769419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.769419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.779566 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.002 local terms energy: -79.517827 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -197.437477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.437477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.474732 (E_RNA) where: Base-Base interactions energy: -134.255 where: short stacking energy: -56.152 Base-Backbone interact. energy: 0.730 local terms energy: -63.950087 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -155.348596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348596 (E_RNA) where: Base-Base interactions energy: -91.749 where: short stacking energy: -39.940 Base-Backbone interact. energy: 0.014 local terms energy: -63.613748 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -157.033059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.033059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.033059 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -39.088 Base-Backbone interact. energy: -1.151 local terms energy: -59.165190 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -12.433 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -134.115566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.135498 (E_RNA) where: Base-Base interactions energy: -71.982 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.024 local terms energy: -62.129309 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -120.128990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.128990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.841780 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.416 local terms energy: -54.599106 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -232.236066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.236066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.278181 (E_RNA) where: Base-Base interactions energy: -152.458 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.001 local terms energy: -79.819639 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -233.837307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.837307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.837307 (E_RNA) where: Base-Base interactions energy: -163.504 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.855 local terms energy: -69.477928 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.000000 Total energy: -224.800884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.800884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.814555 (E_RNA) where: Base-Base interactions energy: -147.770 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.004 local terms energy: -77.040238 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -224.456768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.456768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.471198 (E_RNA) where: Base-Base interactions energy: -156.814 where: short stacking energy: -55.543 Base-Backbone interact. energy: -0.637 local terms energy: -67.019730 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -194.667602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.667602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.004819 (E_RNA) where: Base-Base interactions energy: -127.378 where: short stacking energy: -54.507 Base-Backbone interact. energy: 0.835 local terms energy: -68.461302 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -151.390141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.390141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.447409 (E_RNA) where: Base-Base interactions energy: -94.355 where: short stacking energy: -46.836 Base-Backbone interact. energy: 4.479 local terms energy: -61.571053 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -202.214182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.214182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.281528 (E_RNA) where: Base-Base interactions energy: -132.337 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.092 local terms energy: -69.853409 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -138.444142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.444142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.479839 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -49.673 Base-Backbone interact. energy: 0.188 local terms energy: -48.593797 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -144.311400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.311400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.613817 (E_RNA) where: Base-Base interactions energy: -78.753 where: short stacking energy: -43.089 Base-Backbone interact. energy: 0.024 local terms energy: -65.884778 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -136.244843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.244843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.273578 (E_RNA) where: Base-Base interactions energy: -72.893 where: short stacking energy: -33.103 Base-Backbone interact. energy: 0.073 local terms energy: -63.453899 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -235.554583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.554583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.602600 (E_RNA) where: Base-Base interactions energy: -154.396 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.102 local terms energy: -81.105071 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -229.428087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.428087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452440 (E_RNA) where: Base-Base interactions energy: -150.601 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.047 local terms energy: -78.804412 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -220.566926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.566926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566926 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -61.603 Base-Backbone interact. energy: -0.996 local terms energy: -68.652821 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -221.465826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.465826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.947443 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.034 local terms energy: -77.184473 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -211.063423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.063423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.063423 (E_RNA) where: Base-Base interactions energy: -142.547 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.060 local terms energy: -68.456100 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: -0.000 (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: 234 Temperature: 1.150000 Total energy: -154.358147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.358147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.542847 (E_RNA) where: Base-Base interactions energy: -92.715 where: short stacking energy: -42.606 Base-Backbone interact. energy: -0.159 local terms energy: -61.668848 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -149.234473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.234473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.873626 (E_RNA) where: Base-Base interactions energy: -87.969 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.439 local terms energy: -62.465061 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -186.441643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.441643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.468895 (E_RNA) where: Base-Base interactions energy: -121.699 where: short stacking energy: -52.052 Base-Backbone interact. energy: -1.182 local terms energy: -63.587586 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -146.225770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.225770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.263601 (E_RNA) where: Base-Base interactions energy: -89.874 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.060 local terms energy: -56.329401 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -138.067520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.067520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188740 (E_RNA) where: Base-Base interactions energy: -80.312 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.103 local terms energy: -57.773439 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -232.562519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.595160 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.173 local terms energy: -77.963855 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -230.996898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.996898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.116595 (E_RNA) where: Base-Base interactions energy: -149.292 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.732 local terms energy: -81.092392 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -210.963225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.963225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000757 (E_RNA) where: Base-Base interactions energy: -138.458 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.079 local terms energy: -72.463684 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -207.114976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.114976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.142984 (E_RNA) where: Base-Base interactions energy: -131.774 where: short stacking energy: -57.911 Base-Backbone interact. energy: -0.412 local terms energy: -74.957332 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -216.815203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.815203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.815203 (E_RNA) where: Base-Base interactions energy: -146.545 where: short stacking energy: -60.116 Base-Backbone interact. energy: -1.313 local terms energy: -68.956459 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: -0.000 (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: 235 Temperature: 1.150000 Total energy: -159.311754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.311754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.335012 (E_RNA) where: Base-Base interactions energy: -99.603 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.195 local terms energy: -59.536962 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -149.346829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.346829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.851011 (E_RNA) where: Base-Base interactions energy: -81.678 where: short stacking energy: -40.674 Base-Backbone interact. energy: -0.001 local terms energy: -68.171822 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -163.042710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.042710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.042710 (E_RNA) where: Base-Base interactions energy: -104.976 where: short stacking energy: -42.959 Base-Backbone interact. energy: 2.529 local terms energy: -60.595311 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -142.414356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.414356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.505535 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -42.538 Base-Backbone interact. energy: -1.068 local terms energy: -56.165997 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -134.059847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.059847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.059847 (E_RNA) where: Base-Base interactions energy: -88.533 where: short stacking energy: -40.446 Base-Backbone interact. energy: -1.139 local terms energy: -44.387463 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 0.900000 Total energy: -239.132798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.132798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.148534 (E_RNA) where: Base-Base interactions energy: -158.057 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.036 local terms energy: -81.055472 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -228.326753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.326753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.371756 (E_RNA) where: Base-Base interactions energy: -147.937 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.138 local terms energy: -80.296956 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -199.026427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.026427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.107519 (E_RNA) where: Base-Base interactions energy: -121.970 where: short stacking energy: -55.560 Base-Backbone interact. energy: -0.163 local terms energy: -76.974675 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -217.782228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.782228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.842240 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.243 local terms energy: -79.193379 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -212.835926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.835926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.895032 (E_RNA) where: Base-Base interactions energy: -139.525 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.072 local terms energy: -73.298194 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -163.623162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.623162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.721810 (E_RNA) where: Base-Base interactions energy: -107.687 where: short stacking energy: -41.250 Base-Backbone interact. energy: -0.201 local terms energy: -55.833918 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -145.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.813533 (E_RNA) where: Base-Base interactions energy: -88.988 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.141 local terms energy: -56.684711 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -148.905886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.905886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992661 (E_RNA) where: Base-Base interactions energy: -87.517 where: short stacking energy: -43.776 Base-Backbone interact. energy: -0.728 local terms energy: -60.747551 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -135.700146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.700146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.827767 (E_RNA) where: Base-Base interactions energy: -72.519 where: short stacking energy: -29.000 Base-Backbone interact. energy: -1.314 local terms energy: -61.995393 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -139.361471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.361471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.395703 (E_RNA) where: Base-Base interactions energy: -75.107 where: short stacking energy: -30.854 Base-Backbone interact. energy: -0.012 local terms energy: -64.276619 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -236.085732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.085732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.219777 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.196 local terms energy: -83.534718 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -227.695182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.695182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939116 (E_RNA) where: Base-Base interactions energy: -154.565 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.447 local terms energy: -72.927716 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -206.526387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.658117 (E_RNA) where: Base-Base interactions energy: -132.969 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.069 local terms energy: -73.620325 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -218.676134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.676134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.838032 (E_RNA) where: Base-Base interactions energy: -142.344 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.079 local terms energy: -76.414849 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -217.773510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.773510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786272 (E_RNA) where: Base-Base interactions energy: -142.565 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.084 local terms energy: -75.137431 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -175.801924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.801924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.970559 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.177 local terms energy: -61.718521 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -150.960706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.960706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.960706 (E_RNA) where: Base-Base interactions energy: -92.253 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.582 local terms energy: -58.125837 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.250000 Total energy: -143.540410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.540410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.815044 (E_RNA) where: Base-Base interactions energy: -85.020 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.050 local terms energy: -58.745570 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -144.327732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.327732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.900997 (E_RNA) where: Base-Base interactions energy: -86.929 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.120 local terms energy: -57.851764 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -130.541383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.541383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.927205 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -24.068 Base-Backbone interact. energy: -0.146 local terms energy: -60.058824 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -237.309490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.309490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.309490 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -59.711 Base-Backbone interact. energy: -0.704 local terms energy: -69.870086 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -233.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.315980 (E_RNA) where: Base-Base interactions energy: -151.937 where: short stacking energy: -63.712 Base-Backbone interact. energy: -0.001 local terms energy: -81.378386 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -229.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.325434 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.007 local terms energy: -75.589957 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -206.897993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.897993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973595 (E_RNA) where: Base-Base interactions energy: -134.000 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.271 local terms energy: -72.702556 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -207.086454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.086454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.092344 (E_RNA) where: Base-Base interactions energy: -133.054 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.291 local terms energy: -73.747499 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -164.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.645932 (E_RNA) where: Base-Base interactions energy: -99.412 where: short stacking energy: -49.133 Base-Backbone interact. energy: -0.017 local terms energy: -65.216252 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -152.806140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.806140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.806140 (E_RNA) where: Base-Base interactions energy: -85.627 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.339 local terms energy: -66.840570 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.250000 Total energy: -161.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.581196 (E_RNA) where: Base-Base interactions energy: -93.823 where: short stacking energy: -37.596 Base-Backbone interact. energy: 0.298 local terms energy: -68.056212 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -141.318215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.318215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.568444 (E_RNA) where: Base-Base interactions energy: -81.754 where: short stacking energy: -40.911 Base-Backbone interact. energy: 0.500 local terms energy: -60.314628 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -146.420452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.420452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.532130 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -44.054 Base-Backbone interact. energy: -0.112 local terms energy: -59.481268 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -234.507970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.575873 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.087 local terms energy: -77.246720 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -233.081673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.081673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.154256 (E_RNA) where: Base-Base interactions energy: -163.155 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.219 local terms energy: -69.779825 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -230.819472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.831413 (E_RNA) where: Base-Base interactions energy: -157.646 where: short stacking energy: -64.102 Base-Backbone interact. energy: 1.837 local terms energy: -75.022123 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -215.533906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.533906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.554134 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -56.572 Base-Backbone interact. energy: -0.267 local terms energy: -74.076570 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -218.917695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.917695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.929545 (E_RNA) where: Base-Base interactions energy: -149.291 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.029 local terms energy: -69.609395 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -158.396780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.396780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.443832 (E_RNA) where: Base-Base interactions energy: -98.753 where: short stacking energy: -45.817 Base-Backbone interact. energy: -1.334 local terms energy: -58.356552 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -146.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.130865 (E_RNA) where: Base-Base interactions energy: -88.955 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.344 local terms energy: -56.831708 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -153.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.746896 (E_RNA) where: Base-Base interactions energy: -96.877 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.272 local terms energy: -56.597705 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -144.247122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.247122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.667882 (E_RNA) where: Base-Base interactions energy: -84.735 where: short stacking energy: -34.779 Base-Backbone interact. energy: -0.865 local terms energy: -59.067920 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -146.619625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.619625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.639499 (E_RNA) where: Base-Base interactions energy: -92.238 where: short stacking energy: -44.134 Base-Backbone interact. energy: -0.387 local terms energy: -54.014321 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -229.748656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.748656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.748656 (E_RNA) where: Base-Base interactions energy: -155.575 where: short stacking energy: -65.909 Base-Backbone interact. energy: -0.008 local terms energy: -74.165560 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -230.581374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.581374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.616446 (E_RNA) where: Base-Base interactions energy: -163.119 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.176 local terms energy: -67.321243 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -229.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.379044 (E_RNA) where: Base-Base interactions energy: -151.246 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.104 local terms energy: -78.029414 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -218.881608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.881608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.051762 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.368 local terms energy: -74.637984 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -219.024947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.024947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.334842 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -55.868 Base-Backbone interact. energy: -0.079 local terms energy: -68.888226 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -150.603446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727160 (E_RNA) where: Base-Base interactions energy: -85.440 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.552 local terms energy: -64.735668 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -150.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.548650 (E_RNA) where: Base-Base interactions energy: -82.217 where: short stacking energy: -41.857 Base-Backbone interact. energy: -1.681 local terms energy: -66.651170 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -140.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218770 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.386 local terms energy: -53.967490 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -142.300500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.300500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.300500 (E_RNA) where: Base-Base interactions energy: -86.575 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.709 local terms energy: -55.016130 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: -0.000 (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: 240 Temperature: 1.350000 Total energy: -135.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.375484 (E_RNA) where: Base-Base interactions energy: -84.852 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.085 local terms energy: -50.438596 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -241.134103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.134103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.141229 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -65.713 Base-Backbone interact. energy: 1.772 local terms energy: -74.759260 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -230.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.241123 (E_RNA) where: Base-Base interactions energy: -149.042 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.375 local terms energy: -80.824560 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -222.924568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.935541 (E_RNA) where: Base-Base interactions energy: -149.674 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.174 local terms energy: -73.087023 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -199.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.191651 (E_RNA) where: Base-Base interactions energy: -125.563 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.159 local terms energy: -74.469319 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -200.673959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.673959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.769587 (E_RNA) where: Base-Base interactions energy: -126.445 where: short stacking energy: -53.086 Base-Backbone interact. energy: -1.484 local terms energy: -72.840068 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -142.758743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.758743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.767994 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -38.233 Base-Backbone interact. energy: 0.282 local terms energy: -63.821469 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -138.571662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.571662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.135301 (E_RNA) where: Base-Base interactions energy: -83.645 where: short stacking energy: -34.496 Base-Backbone interact. energy: -0.733 local terms energy: -54.756956 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -149.665149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.665149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.810128 (E_RNA) where: Base-Base interactions energy: -100.298 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.027 local terms energy: -50.485613 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -8.921 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 1.145 (S_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: 241 Temperature: 1.300000 Total energy: -155.230380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.230380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.339621 (E_RNA) where: Base-Base interactions energy: -87.407 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.046 local terms energy: -67.887057 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -139.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.298698 (E_RNA) where: Base-Base interactions energy: -79.205 where: short stacking energy: -34.737 Base-Backbone interact. energy: -0.088 local terms energy: -60.005336 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -235.515170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.515170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.679672 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.553 local terms energy: -76.249645 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -226.090203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.090203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.195908 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.405 local terms energy: -85.259530 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -215.343358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.343358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.348709 (E_RNA) where: Base-Base interactions energy: -137.526 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.539 local terms energy: -77.283608 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -218.862002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.862002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.905169 (E_RNA) where: Base-Base interactions energy: -145.476 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.002 local terms energy: -73.427088 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -207.078103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.078103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.373940 (E_RNA) where: Base-Base interactions energy: -138.531 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.037 local terms energy: -68.806478 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -147.952541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.952541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.044541 (E_RNA) where: Base-Base interactions energy: -85.731 where: short stacking energy: -42.196 Base-Backbone interact. energy: 0.097 local terms energy: -62.411142 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -149.590678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.590678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.964716 (E_RNA) where: Base-Base interactions energy: -83.635 where: short stacking energy: -38.636 Base-Backbone interact. energy: -0.105 local terms energy: -66.225071 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -152.898268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.898268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.970591 (E_RNA) where: Base-Base interactions energy: -92.962 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.112 local terms energy: -59.897229 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -141.481768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.485754 (E_RNA) where: Base-Base interactions energy: -84.448 where: short stacking energy: -38.416 Base-Backbone interact. energy: -0.306 local terms energy: -56.731481 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -136.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.942780 (E_RNA) where: Base-Base interactions energy: -74.997 where: short stacking energy: -37.676 Base-Backbone interact. energy: -0.613 local terms energy: -61.332913 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -233.804716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.804716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.840343 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.366 local terms energy: -76.628927 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -237.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.560246 (E_RNA) where: Base-Base interactions energy: -161.791 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.150 local terms energy: -75.618873 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -214.750923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.759854 (E_RNA) where: Base-Base interactions energy: -144.608 where: short stacking energy: -55.251 Base-Backbone interact. energy: -0.546 local terms energy: -69.605872 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -211.766365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.766365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.868864 (E_RNA) where: Base-Base interactions energy: -142.283 where: short stacking energy: -60.960 Base-Backbone interact. energy: -0.003 local terms energy: -69.582697 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -203.590390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.590390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.858100 (E_RNA) where: Base-Base interactions energy: -135.536 where: short stacking energy: -53.564 Base-Backbone interact. energy: -0.004 local terms energy: -68.317305 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -158.848213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.848213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.031369 (E_RNA) where: Base-Base interactions energy: -93.515 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.050 local terms energy: -65.466498 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -147.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.143530 (E_RNA) where: Base-Base interactions energy: -78.802 where: short stacking energy: -39.544 Base-Backbone interact. energy: 0.715 local terms energy: -70.056436 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -146.537522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.537522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.781240 (E_RNA) where: Base-Base interactions energy: -90.052 where: short stacking energy: -39.202 Base-Backbone interact. energy: -0.001 local terms energy: -56.728637 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -139.557560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.557560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.614459 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -42.641 Base-Backbone interact. energy: 0.075 local terms energy: -52.671318 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -0.756 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -139.039521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.039521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.889863 (E_RNA) where: Base-Base interactions energy: -78.731 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.254 local terms energy: -60.905596 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -237.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.724800 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -63.852 Base-Backbone interact. energy: 0.083 local terms energy: -69.591432 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -222.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.485316 (E_RNA) where: Base-Base interactions energy: -150.131 where: short stacking energy: -60.710 Base-Backbone interact. energy: 0.513 local terms energy: -73.867182 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -210.985560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.985560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372835 (E_RNA) where: Base-Base interactions energy: -136.670 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.030 local terms energy: -74.672983 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -210.368267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376600 (E_RNA) where: Base-Base interactions energy: -139.304 where: short stacking energy: -59.483 Base-Backbone interact. energy: -0.006 local terms energy: -71.066760 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -206.913269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.913269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.131115 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -54.082 Base-Backbone interact. energy: -0.188 local terms energy: -70.948559 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -160.706168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.706168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.976167 (E_RNA) where: Base-Base interactions energy: -92.932 where: short stacking energy: -44.903 Base-Backbone interact. energy: 0.649 local terms energy: -68.692962 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -179.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.006119 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -50.807 Base-Backbone interact. energy: -0.121 local terms energy: -66.558787 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -154.470685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.470685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.524244 (E_RNA) where: Base-Base interactions energy: -92.469 where: short stacking energy: -42.670 Base-Backbone interact. energy: -0.160 local terms energy: -61.894684 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -111.239033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.239033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.532672 (E_RNA) where: Base-Base interactions energy: -61.459 where: short stacking energy: -26.495 Base-Backbone interact. energy: -0.115 local terms energy: -52.958857 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -137.021863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.021863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.455545 (E_RNA) where: Base-Base interactions energy: -85.316 where: short stacking energy: -37.124 Base-Backbone interact. energy: -0.007 local terms energy: -52.132942 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -234.316434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.316434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.318864 (E_RNA) where: Base-Base interactions energy: -158.307 where: short stacking energy: -63.397 Base-Backbone interact. energy: 1.148 local terms energy: -77.159591 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -225.812111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.812111 (E_RNA) where: Base-Base interactions energy: -151.908 where: short stacking energy: -66.522 Base-Backbone interact. energy: -0.101 local terms energy: -73.803598 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -223.999637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.999637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.361370 (E_RNA) where: Base-Base interactions energy: -150.327 where: short stacking energy: -57.018 Base-Backbone interact. energy: -0.110 local terms energy: -73.923847 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -207.646473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.646473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.890343 (E_RNA) where: Base-Base interactions energy: -138.445 where: short stacking energy: -43.360 Base-Backbone interact. energy: -0.283 local terms energy: -69.162469 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -231.207168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.207168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245085 (E_RNA) where: Base-Base interactions energy: -158.885 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.011 local terms energy: -72.348959 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -197.893497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.931191 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -57.139 Base-Backbone interact. energy: -0.270 local terms energy: -66.593728 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -148.053634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.053634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.091609 (E_RNA) where: Base-Base interactions energy: -85.368 where: short stacking energy: -43.223 Base-Backbone interact. energy: 0.377 local terms energy: -63.101036 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -150.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.325830 (E_RNA) where: Base-Base interactions energy: -85.291 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.135 local terms energy: -64.899750 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: -0.000 (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: 245 Temperature: 1.300000 Total energy: -134.170094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.170094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.209355 (E_RNA) where: Base-Base interactions energy: -83.018 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.080 local terms energy: -51.111717 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -131.896925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.896925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.013619 (E_RNA) where: Base-Base interactions energy: -79.424 where: short stacking energy: -32.556 Base-Backbone interact. energy: 0.899 local terms energy: -53.487991 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -238.251067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.251067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.438096 (E_RNA) where: Base-Base interactions energy: -162.030 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.089 local terms energy: -76.319093 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -218.152964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179928 (E_RNA) where: Base-Base interactions energy: -143.624 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.031 local terms energy: -74.524358 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -216.002040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.002040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.173106 (E_RNA) where: Base-Base interactions energy: -138.877 where: short stacking energy: -60.141 Base-Backbone interact. energy: -0.001 local terms energy: -77.295121 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -198.253476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.253476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332749 (E_RNA) where: Base-Base interactions energy: -128.455 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.223 local terms energy: -69.654992 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -212.929072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.929072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.086832 (E_RNA) where: Base-Base interactions energy: -147.742 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.043 local terms energy: -65.301760 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -214.488745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.488745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.490470 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.176 local terms energy: -66.552107 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -147.917777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.917777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.009444 (E_RNA) where: Base-Base interactions energy: -87.631 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.368 local terms energy: -60.010730 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -134.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.228805 (E_RNA) where: Base-Base interactions energy: -79.228 where: short stacking energy: -39.068 Base-Backbone interact. energy: -0.056 local terms energy: -54.945349 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -147.059018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.059018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.155510 (E_RNA) where: Base-Base interactions energy: -88.019 where: short stacking energy: -45.045 Base-Backbone interact. energy: 0.311 local terms energy: -59.447970 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.824979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.824979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.366865 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -43.107 Base-Backbone interact. energy: -1.716 local terms energy: -58.624329 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -235.183522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.183522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183522 (E_RNA) where: Base-Base interactions energy: -164.250 where: short stacking energy: -63.593 Base-Backbone interact. energy: -0.889 local terms energy: -70.044445 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -224.703954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.905023 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -55.174 Base-Backbone interact. energy: -0.575 local terms energy: -78.791550 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -207.229631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.229631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.252121 (E_RNA) where: Base-Base interactions energy: -142.597 where: short stacking energy: -64.620 Base-Backbone interact. energy: 0.387 local terms energy: -65.042657 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -208.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.139143 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.090 local terms energy: -67.945790 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -198.708561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.708561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.820489 (E_RNA) where: Base-Base interactions energy: -135.615 where: short stacking energy: -58.831 Base-Backbone interact. energy: -0.717 local terms energy: -62.489400 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -182.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.836425 (E_RNA) where: Base-Base interactions energy: -122.563 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.084 local terms energy: -60.188973 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -152.210887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.210887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.628169 (E_RNA) where: Base-Base interactions energy: -90.683 where: short stacking energy: -49.352 Base-Backbone interact. energy: 0.625 local terms energy: -62.569423 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -140.435440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.435440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.537386 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -39.698 Base-Backbone interact. energy: 1.746 local terms energy: -62.265677 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -140.283263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.283263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.322171 (E_RNA) where: Base-Base interactions energy: -74.946 where: short stacking energy: -36.623 Base-Backbone interact. energy: 1.650 local terms energy: -67.026246 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -124.630839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.630839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.531865 (E_RNA) where: Base-Base interactions energy: -73.607 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.026 local terms energy: -52.898411 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -211.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.653280 (E_RNA) where: Base-Base interactions energy: -135.293 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.068 local terms energy: -76.292487 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -232.433814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.433814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.446778 (E_RNA) where: Base-Base interactions energy: -159.854 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.058 local terms energy: -72.534369 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -203.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.441556 (E_RNA) where: Base-Base interactions energy: -131.482 where: short stacking energy: -54.788 Base-Backbone interact. energy: -0.143 local terms energy: -71.816471 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -207.316439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.316439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.402923 (E_RNA) where: Base-Base interactions energy: -135.645 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.020 local terms energy: -71.737276 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -205.454708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.454708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.454708 (E_RNA) where: Base-Base interactions energy: -128.134 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.002 local terms energy: -77.319212 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -187.452547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.452547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.703337 (E_RNA) where: Base-Base interactions energy: -110.983 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.002 local terms energy: -76.718665 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -150.288741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.288741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.402478 (E_RNA) where: Base-Base interactions energy: -92.383 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.830 local terms energy: -57.189890 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -137.947207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.947207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.230703 (E_RNA) where: Base-Base interactions energy: -81.967 where: short stacking energy: -35.492 Base-Backbone interact. energy: -0.702 local terms energy: -55.561608 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -135.421056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.421056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.448924 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -35.496 Base-Backbone interact. energy: -0.118 local terms energy: -57.622033 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -139.669873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.669873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728084 (E_RNA) where: Base-Base interactions energy: -83.707 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.062 local terms energy: -55.959172 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -214.366127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.366127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.419017 (E_RNA) where: Base-Base interactions energy: -136.672 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.084 local terms energy: -77.662963 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -212.358465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.358465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.369787 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.052 local terms energy: -77.200736 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -231.664581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.664581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886104 (E_RNA) where: Base-Base interactions energy: -158.126 where: short stacking energy: -59.955 Base-Backbone interact. energy: 1.101 local terms energy: -74.861450 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -215.775067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.775067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839843 (E_RNA) where: Base-Base interactions energy: -152.754 where: short stacking energy: -40.688 Base-Backbone interact. energy: 0.160 local terms energy: -63.246128 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -201.161239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.161239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.179241 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -56.323 Base-Backbone interact. energy: -0.123 local terms energy: -68.356948 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -207.073836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.073836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.169519 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.646 local terms energy: -69.387310 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -159.828564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.828564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.915264 (E_RNA) where: Base-Base interactions energy: -100.144 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.202 local terms energy: -59.569640 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -147.073919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.073919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.515670 (E_RNA) where: Base-Base interactions energy: -100.138 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.024 local terms energy: -47.353636 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -140.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.809230 (E_RNA) where: Base-Base interactions energy: -80.404 where: short stacking energy: -39.042 Base-Backbone interact. energy: 0.125 local terms energy: -60.530470 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -153.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.418005 (E_RNA) where: Base-Base interactions energy: -97.689 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.073 local terms energy: -55.656112 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -227.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.287938 (E_RNA) where: Base-Base interactions energy: -145.517 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.312 local terms energy: -81.459308 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -233.701276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.957940 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -62.945 Base-Backbone interact. energy: -0.192 local terms energy: -84.554035 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -222.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.198638 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -63.777 Base-Backbone interact. energy: -0.316 local terms energy: -71.897073 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -220.146987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.172995 (E_RNA) where: Base-Base interactions energy: -145.811 where: short stacking energy: -60.178 Base-Backbone interact. energy: 0.513 local terms energy: -74.874888 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -212.685055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.685055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.092690 (E_RNA) where: Base-Base interactions energy: -140.840 where: short stacking energy: -60.550 Base-Backbone interact. energy: 0.464 local terms energy: -72.716959 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -200.264177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.264177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.362210 (E_RNA) where: Base-Base interactions energy: -123.548 where: short stacking energy: -52.496 Base-Backbone interact. energy: 0.438 local terms energy: -77.251654 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -147.293545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.532622 (E_RNA) where: Base-Base interactions energy: -87.106 where: short stacking energy: -46.602 Base-Backbone interact. energy: -0.047 local terms energy: -60.379283 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -145.963702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.963702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.224912 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -32.122 Base-Backbone interact. energy: -0.615 local terms energy: -64.295876 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -138.089925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.089925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.155240 (E_RNA) where: Base-Base interactions energy: -77.072 where: short stacking energy: -41.604 Base-Backbone interact. energy: -0.006 local terms energy: -61.077419 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -118.749403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.749403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.907114 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -29.664 Base-Backbone interact. energy: 0.611 local terms energy: -54.469392 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -233.862089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.862089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093352 (E_RNA) where: Base-Base interactions energy: -155.835 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.002 local terms energy: -78.256014 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -220.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.106360 (E_RNA) where: Base-Base interactions energy: -139.894 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.575 local terms energy: -80.636732 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -206.837268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.837268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.837268 (E_RNA) where: Base-Base interactions energy: -140.275 where: short stacking energy: -61.860 Base-Backbone interact. energy: -0.033 local terms energy: -66.529149 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -220.634196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675017 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -65.650 Base-Backbone interact. energy: -0.000 local terms energy: -70.653540 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -201.886210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.038060 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.046 local terms energy: -69.496406 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -206.009924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.009924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.165536 (E_RNA) where: Base-Base interactions energy: -135.546 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.050 local terms energy: -70.569784 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -181.670932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.670932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.785432 (E_RNA) where: Base-Base interactions energy: -114.786 where: short stacking energy: -41.949 Base-Backbone interact. energy: -0.004 local terms energy: -66.995485 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -147.381479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.381479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.987955 (E_RNA) where: Base-Base interactions energy: -93.479 where: short stacking energy: -36.877 Base-Backbone interact. energy: -0.277 local terms energy: -54.231561 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -128.829980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.829980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.173468 (E_RNA) where: Base-Base interactions energy: -74.624 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.361 local terms energy: -54.188435 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -140.222068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.222068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.360083 (E_RNA) where: Base-Base interactions energy: -89.378 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.102 local terms energy: -50.879739 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: 1.577 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -244.625517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.628647 (E_RNA) where: Base-Base interactions energy: -168.152 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.142 local terms energy: -76.334252 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -236.670826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.670826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.670826 (E_RNA) where: Base-Base interactions energy: -163.009 where: short stacking energy: -58.522 Base-Backbone interact. energy: -0.082 local terms energy: -73.579742 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -217.475452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.475452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.475452 (E_RNA) where: Base-Base interactions energy: -139.292 where: short stacking energy: -59.763 Base-Backbone interact. energy: -0.350 local terms energy: -77.834097 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -213.231993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.231993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.579019 (E_RNA) where: Base-Base interactions energy: -136.298 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.071 local terms energy: -77.210030 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -201.911429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.911429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.054387 (E_RNA) where: Base-Base interactions energy: -131.310 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.037 local terms energy: -70.707138 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -202.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.452490 (E_RNA) where: Base-Base interactions energy: -138.799 where: short stacking energy: -65.951 Base-Backbone interact. energy: 0.647 local terms energy: -64.300864 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -141.041828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.679776 (E_RNA) where: Base-Base interactions energy: -81.424 where: short stacking energy: -34.323 Base-Backbone interact. energy: 1.514 local terms energy: -62.769816 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -188.373040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.373040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407278 (E_RNA) where: Base-Base interactions energy: -124.707 where: short stacking energy: -57.701 Base-Backbone interact. energy: -0.019 local terms energy: -63.680892 where: bonds (distance) C4'-P energy: -5.223 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -105.432796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.432796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.646806 (E_RNA) where: Base-Base interactions energy: -57.439 where: short stacking energy: -20.596 Base-Backbone interact. energy: 0.150 local terms energy: -51.357345 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -143.267417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.267417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.701619 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.282 local terms energy: -60.482898 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -229.887460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.887460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.952320 (E_RNA) where: Base-Base interactions energy: -154.028 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.476 local terms energy: -75.448220 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -222.065170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.085145 (E_RNA) where: Base-Base interactions energy: -150.862 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.092 local terms energy: -71.131319 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -233.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.300892 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.698 local terms energy: -80.164814 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -196.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.181451 (E_RNA) where: Base-Base interactions energy: -126.758 where: short stacking energy: -55.649 Base-Backbone interact. energy: -0.438 local terms energy: -68.985554 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -212.952843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952843 (E_RNA) where: Base-Base interactions energy: -149.884 where: short stacking energy: -67.789 Base-Backbone interact. energy: -0.128 local terms energy: -62.940690 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.011 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -205.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.125793 (E_RNA) where: Base-Base interactions energy: -135.903 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.913 local terms energy: -68.309145 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -138.973226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.973226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.018206 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.040 local terms energy: -67.638106 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -181.376112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.380642 (E_RNA) where: Base-Base interactions energy: -123.032 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.020 local terms energy: -58.328238 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -115.273199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.273199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.284467 (E_RNA) where: Base-Base interactions energy: -69.338 where: short stacking energy: -36.220 Base-Backbone interact. energy: -0.180 local terms energy: -49.766569 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -1.949 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 4.011 (S_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: 253 Temperature: 1.350000 Total energy: -138.774063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.774063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774063 (E_RNA) where: Base-Base interactions energy: -77.055 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.531 local terms energy: -61.188673 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -222.501475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.501475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.543066 (E_RNA) where: Base-Base interactions energy: -148.550 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.012 local terms energy: -73.980482 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -232.816909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.816909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.865131 (E_RNA) where: Base-Base interactions energy: -158.485 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.101 local terms energy: -74.279373 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -204.736960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.736960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.753853 (E_RNA) where: Base-Base interactions energy: -134.431 where: short stacking energy: -69.017 Base-Backbone interact. energy: -0.024 local terms energy: -70.298745 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -227.825679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.825679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.851558 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -66.571 Base-Backbone interact. energy: -0.012 local terms energy: -76.677821 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -18.080 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -212.963359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.963359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963359 (E_RNA) where: Base-Base interactions energy: -145.588 where: short stacking energy: -58.977 Base-Backbone interact. energy: 0.413 local terms energy: -67.788193 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.150000 Total energy: -201.065527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.065527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.065527 (E_RNA) where: Base-Base interactions energy: -127.102 where: short stacking energy: -53.742 Base-Backbone interact. energy: 1.459 local terms energy: -75.422156 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -190.313801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.313801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313801 (E_RNA) where: Base-Base interactions energy: -125.244 where: short stacking energy: -49.187 Base-Backbone interact. energy: -0.187 local terms energy: -64.882716 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: -0.000 (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: 254 Temperature: 1.250000 Total energy: -142.033221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.033221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.033221 (E_RNA) where: Base-Base interactions energy: -93.827 where: short stacking energy: -33.918 Base-Backbone interact. energy: -0.539 local terms energy: -47.667271 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -0.813 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.300000 Total energy: -131.159373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.159373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.350538 (E_RNA) where: Base-Base interactions energy: -71.955 where: short stacking energy: -33.798 Base-Backbone interact. energy: -0.047 local terms energy: -59.349203 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -124.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.746459 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.529 local terms energy: -50.047240 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -234.901293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.901293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.904095 (E_RNA) where: Base-Base interactions energy: -160.801 where: short stacking energy: -63.429 Base-Backbone interact. energy: 0.092 local terms energy: -74.194962 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -222.454901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.454901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536683 (E_RNA) where: Base-Base interactions energy: -152.668 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.280 local terms energy: -69.588069 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -232.428389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.428389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.428389 (E_RNA) where: Base-Base interactions energy: -160.457 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.087 local terms energy: -71.884467 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: -0.000 (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: 255 Temperature: 1.050000 Total energy: -217.660248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.660248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.682164 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.001 local terms energy: -79.624072 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -220.797025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.896064 (E_RNA) where: Base-Base interactions energy: -148.967 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.095 local terms energy: -71.834689 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -181.903647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.903647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.022498 (E_RNA) where: Base-Base interactions energy: -116.537 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.071 local terms energy: -65.414732 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -185.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944742 (E_RNA) where: Base-Base interactions energy: -120.110 where: short stacking energy: -55.850 Base-Backbone interact. energy: 0.316 local terms energy: -66.150708 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -144.779834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.779834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.924896 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.208 local terms energy: -50.738401 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -167.024662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.067533 (E_RNA) where: Base-Base interactions energy: -106.336 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.040 local terms energy: -60.692260 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -138.028603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.028603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.085970 (E_RNA) where: Base-Base interactions energy: -78.939 where: short stacking energy: -27.185 Base-Backbone interact. energy: -0.021 local terms energy: -59.125409 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -226.433664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.433664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.481394 (E_RNA) where: Base-Base interactions energy: -152.400 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.073 local terms energy: -74.008229 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -222.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.378844 (E_RNA) where: Base-Base interactions energy: -148.633 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.029 local terms energy: -73.716838 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -211.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253966 (E_RNA) where: Base-Base interactions energy: -134.351 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.074 local terms energy: -76.829545 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -217.504469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.504469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.532565 (E_RNA) where: Base-Base interactions energy: -145.833 where: short stacking energy: -58.461 Base-Backbone interact. energy: 0.511 local terms energy: -72.210541 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -215.491692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.491692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.491692 (E_RNA) where: Base-Base interactions energy: -143.062 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.005 local terms energy: -72.424915 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -143.894011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.894011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.567233 (E_RNA) where: Base-Base interactions energy: -87.449 where: short stacking energy: -35.132 Base-Backbone interact. energy: -0.194 local terms energy: -56.923560 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -156.895559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.895559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.932188 (E_RNA) where: Base-Base interactions energy: -97.388 where: short stacking energy: -39.699 Base-Backbone interact. energy: 0.757 local terms energy: -60.300644 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -151.456560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.456560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.604133 (E_RNA) where: Base-Base interactions energy: -97.640 where: short stacking energy: -41.356 Base-Backbone interact. energy: 1.620 local terms energy: -55.584408 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -150.958627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.958627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.084509 (E_RNA) where: Base-Base interactions energy: -79.948 where: short stacking energy: -36.772 Base-Backbone interact. energy: -0.206 local terms energy: -70.930842 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -139.807269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.807269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.197603 (E_RNA) where: Base-Base interactions energy: -76.110 where: short stacking energy: -37.992 Base-Backbone interact. energy: -0.109 local terms energy: -63.978930 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -229.515953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.515953 (E_RNA) where: Base-Base interactions energy: -151.949 where: short stacking energy: -63.159 Base-Backbone interact. energy: 1.345 local terms energy: -78.912155 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -226.387815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.407577 (E_RNA) where: Base-Base interactions energy: -152.907 where: short stacking energy: -60.052 Base-Backbone interact. energy: 1.114 local terms energy: -74.614329 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -225.302165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.302165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320304 (E_RNA) where: Base-Base interactions energy: -160.950 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.020 local terms energy: -64.349875 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -220.501061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.501061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.614577 (E_RNA) where: Base-Base interactions energy: -150.264 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.447 local terms energy: -69.903646 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -200.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.845809 (E_RNA) where: Base-Base interactions energy: -134.257 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.084 local terms energy: -66.505346 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -159.615562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.615562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.657681 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -39.345 Base-Backbone interact. energy: 0.734 local terms energy: -55.117102 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -9.022 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -156.638078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.638078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.647022 (E_RNA) where: Base-Base interactions energy: -99.178 where: short stacking energy: -43.328 Base-Backbone interact. energy: 0.425 local terms energy: -57.894609 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -152.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.572710 (E_RNA) where: Base-Base interactions energy: -93.282 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.100 local terms energy: -59.191408 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -128.809485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.809485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.862580 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -27.757 Base-Backbone interact. energy: -0.528 local terms energy: -55.721046 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -136.950396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.950396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.992984 (E_RNA) where: Base-Base interactions energy: -83.232 where: short stacking energy: -33.496 Base-Backbone interact. energy: 0.339 local terms energy: -54.099236 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -224.411724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411724 (E_RNA) where: Base-Base interactions energy: -151.342 where: short stacking energy: -56.573 Base-Backbone interact. energy: -0.038 local terms energy: -73.031710 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -234.292751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.292751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.334898 (E_RNA) where: Base-Base interactions energy: -154.644 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.280 local terms energy: -79.410531 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -219.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.183624 (E_RNA) where: Base-Base interactions energy: -143.383 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.038 local terms energy: -75.762824 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -205.568703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.568703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.668975 (E_RNA) where: Base-Base interactions energy: -129.334 where: short stacking energy: -60.081 Base-Backbone interact. energy: -0.151 local terms energy: -76.184237 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -202.584717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.584717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.694913 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -60.915 Base-Backbone interact. energy: 5.340 local terms energy: -73.935618 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -172.689150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.689150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.731252 (E_RNA) where: Base-Base interactions energy: -100.572 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.267 local terms energy: -71.892277 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -162.025690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.025690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.187066 (E_RNA) where: Base-Base interactions energy: -103.207 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.083 local terms energy: -58.896686 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -177.987489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.987489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.021409 (E_RNA) where: Base-Base interactions energy: -112.643 where: short stacking energy: -42.623 Base-Backbone interact. energy: 0.138 local terms energy: -65.515809 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -142.355035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.355035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.453520 (E_RNA) where: Base-Base interactions energy: -80.656 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.022 local terms energy: -61.775352 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -131.148225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.148225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.376573 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -31.522 Base-Backbone interact. energy: 0.902 local terms energy: -52.946910 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -228.550854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.550854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572632 (E_RNA) where: Base-Base interactions energy: -145.795 where: short stacking energy: -61.688 Base-Backbone interact. energy: 0.582 local terms energy: -83.359320 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -235.852196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.852196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.908483 (E_RNA) where: Base-Base interactions energy: -153.921 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.001 local terms energy: -81.986103 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -215.572519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.572519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.572519 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.296 local terms energy: -72.451882 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: -0.000 (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: 259 Temperature: 1.050000 Total energy: -205.451195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.451195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.530750 (E_RNA) where: Base-Base interactions energy: -140.893 where: short stacking energy: -63.391 Base-Backbone interact. energy: -0.268 local terms energy: -64.370061 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -182.690033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.690033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.800488 (E_RNA) where: Base-Base interactions energy: -121.412 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.018 local terms energy: -61.370465 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -177.675118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.675118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.839947 (E_RNA) where: Base-Base interactions energy: -112.067 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.074 local terms energy: -65.698970 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -175.083025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.083025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292365 (E_RNA) where: Base-Base interactions energy: -109.290 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.030 local terms energy: -65.972484 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -149.017627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.017627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.065072 (E_RNA) where: Base-Base interactions energy: -80.963 where: short stacking energy: -38.285 Base-Backbone interact. energy: 0.884 local terms energy: -68.985716 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -152.363377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.475523 (E_RNA) where: Base-Base interactions energy: -94.223 where: short stacking energy: -39.831 Base-Backbone interact. energy: 0.954 local terms energy: -59.206286 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -8.222 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -145.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.266709 (E_RNA) where: Base-Base interactions energy: -85.493 where: short stacking energy: -39.477 Base-Backbone interact. energy: 0.180 local terms energy: -59.953923 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -233.502534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.502534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.613098 (E_RNA) where: Base-Base interactions energy: -154.419 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.247 local terms energy: -78.946690 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -220.260160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.280184 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.733 local terms energy: -73.788263 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -220.769298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.769298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892336 (E_RNA) where: Base-Base interactions energy: -154.284 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.361 local terms energy: -66.246919 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -206.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.705964 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.621 local terms energy: -69.662490 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -222.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.557530 (E_RNA) where: Base-Base interactions energy: -158.482 where: short stacking energy: -63.190 Base-Backbone interact. energy: -0.806 local terms energy: -63.269474 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -184.936985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.936985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.778005 (E_RNA) where: Base-Base interactions energy: -122.416 where: short stacking energy: -60.384 Base-Backbone interact. energy: 0.279 local terms energy: -63.640622 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -143.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.821816 (E_RNA) where: Base-Base interactions energy: -81.635 where: short stacking energy: -32.079 Base-Backbone interact. energy: 0.069 local terms energy: -64.256416 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -137.048780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.048780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.349138 (E_RNA) where: Base-Base interactions energy: -71.494 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.130 local terms energy: -65.725237 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -142.390956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.390956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.549744 (E_RNA) where: Base-Base interactions energy: -86.830 where: short stacking energy: -36.390 Base-Backbone interact. energy: -0.105 local terms energy: -55.613829 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -134.540763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.582855 (E_RNA) where: Base-Base interactions energy: -95.529 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.601 local terms energy: -38.452618 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -3.540 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -238.036586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.036586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.201599 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.311 local terms energy: -73.128478 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -217.673697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.673697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736313 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.689 local terms energy: -71.495456 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -218.332611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.332611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.404466 (E_RNA) where: Base-Base interactions energy: -152.231 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.618 local terms energy: -65.555344 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -209.402135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.402135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.618854 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -55.572 Base-Backbone interact. energy: -0.016 local terms energy: -73.856925 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -195.954139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.954139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147248 (E_RNA) where: Base-Base interactions energy: -128.622 where: short stacking energy: -58.700 Base-Backbone interact. energy: 0.421 local terms energy: -67.945763 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -9.637 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -202.378721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.537117 (E_RNA) where: Base-Base interactions energy: -129.602 where: short stacking energy: -57.452 Base-Backbone interact. energy: 0.122 local terms energy: -73.057122 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -148.058832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.058832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.058832 (E_RNA) where: Base-Base interactions energy: -93.038 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.036 local terms energy: -54.984288 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -8.431 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: -0.000 (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: 261 Temperature: 1.250000 Total energy: -141.285982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.285982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.303090 (E_RNA) where: Base-Base interactions energy: -84.135 where: short stacking energy: -47.008 Base-Backbone interact. energy: -0.097 local terms energy: -57.071320 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -105.338541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.338541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.847436 (E_RNA) where: Base-Base interactions energy: -50.908 where: short stacking energy: -22.479 Base-Backbone interact. energy: -0.118 local terms energy: -55.821874 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -137.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.460632 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -40.546 Base-Backbone interact. energy: -0.125 local terms energy: -53.674473 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -234.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.517652 (E_RNA) where: Base-Base interactions energy: -162.335 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.086 local terms energy: -72.096250 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -224.379891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.379891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.570350 (E_RNA) where: Base-Base interactions energy: -154.637 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.829 local terms energy: -69.103954 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -219.977547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.977547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.041139 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.053 local terms energy: -76.457850 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -217.228163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.228163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.233663 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -61.982 Base-Backbone interact. energy: -0.011 local terms energy: -64.004369 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -201.968013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.968013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.055322 (E_RNA) where: Base-Base interactions energy: -130.471 where: short stacking energy: -58.013 Base-Backbone interact. energy: -0.290 local terms energy: -71.293755 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -197.792363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.792363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.792363 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.098 local terms energy: -65.519200 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: -0.000 (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: 262 Temperature: 1.200000 Total energy: -160.249681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.249681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.199787 (E_RNA) where: Base-Base interactions energy: -99.037 where: short stacking energy: -42.897 Base-Backbone interact. energy: -0.020 local terms energy: -62.143148 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -139.968775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.968775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.082060 (E_RNA) where: Base-Base interactions energy: -79.857 where: short stacking energy: -32.912 Base-Backbone interact. energy: 0.446 local terms energy: -60.671132 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -141.061332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.061332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.225188 (E_RNA) where: Base-Base interactions energy: -87.732 where: short stacking energy: -28.019 Base-Backbone interact. energy: -1.001 local terms energy: -52.491789 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -135.935398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.935398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.168848 (E_RNA) where: Base-Base interactions energy: -80.947 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.281 local terms energy: -54.940801 where: bonds (distance) C4'-P energy: -8.330 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -231.289446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.289446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.359713 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -66.708 Base-Backbone interact. energy: -0.536 local terms energy: -77.621580 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -228.456035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.456035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.456035 (E_RNA) where: Base-Base interactions energy: -155.020 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.568 local terms energy: -72.867324 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -217.245339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.245339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.249547 (E_RNA) where: Base-Base interactions energy: -139.503 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.337 local terms energy: -77.409953 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -211.101308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.101308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.125618 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.027 local terms energy: -72.304575 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -203.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.631542 (E_RNA) where: Base-Base interactions energy: -131.895 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.089 local terms energy: -71.647783 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -197.029584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.029584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084318 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.002 local terms energy: -69.844535 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -146.770620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.770620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.855017 (E_RNA) where: Base-Base interactions energy: -89.763 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.105 local terms energy: -56.986587 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -141.875118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.977286 (E_RNA) where: Base-Base interactions energy: -77.916 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.175 local terms energy: -63.886205 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -143.668527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.668527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.441858 (E_RNA) where: Base-Base interactions energy: -76.355 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.244 local terms energy: -67.842599 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.773 (S_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: 263 Temperature: 1.350000 Total energy: -155.883509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.883509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.117832 (E_RNA) where: Base-Base interactions energy: -88.767 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.239 local terms energy: -67.112306 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -239.601305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.601305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.638014 (E_RNA) where: Base-Base interactions energy: -157.868 where: short stacking energy: -73.134 Base-Backbone interact. energy: -0.003 local terms energy: -81.766757 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -229.196279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.196279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.292812 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -59.130 Base-Backbone interact. energy: -1.547 local terms energy: -70.433662 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -234.394750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.394750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.431218 (E_RNA) where: Base-Base interactions energy: -158.615 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.085 local terms energy: -75.731457 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -216.161397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.161397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.371564 (E_RNA) where: Base-Base interactions energy: -145.528 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.000 local terms energy: -70.842867 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -198.720599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740976 (E_RNA) where: Base-Base interactions energy: -123.516 where: short stacking energy: -50.995 Base-Backbone interact. energy: -0.195 local terms energy: -75.030436 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -183.008761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.008761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.121123 (E_RNA) where: Base-Base interactions energy: -128.267 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.259 local terms energy: -54.595128 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -144.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.766801 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -44.270 Base-Backbone interact. energy: -0.252 local terms energy: -55.560166 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -146.085282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.085282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.343096 (E_RNA) where: Base-Base interactions energy: -88.682 where: short stacking energy: -35.980 Base-Backbone interact. energy: 1.119 local terms energy: -58.779785 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -152.346792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.346792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.453395 (E_RNA) where: Base-Base interactions energy: -100.859 where: short stacking energy: -46.196 Base-Backbone interact. energy: -0.061 local terms energy: -51.533609 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -4.752 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -142.785234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.785234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.827771 (E_RNA) where: Base-Base interactions energy: -74.897 where: short stacking energy: -36.602 Base-Backbone interact. energy: 0.104 local terms energy: -68.034071 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -239.717537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.717537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.754132 (E_RNA) where: Base-Base interactions energy: -163.507 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.011 local terms energy: -76.235907 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -230.617108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.617108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.700107 (E_RNA) where: Base-Base interactions energy: -157.685 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.002 local terms energy: -73.012842 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -225.383378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.458220 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.722 local terms energy: -74.688905 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -199.448501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.448501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.703904 (E_RNA) where: Base-Base interactions energy: -129.912 where: short stacking energy: -61.033 Base-Backbone interact. energy: -0.481 local terms energy: -69.311130 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -211.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775833 (E_RNA) where: Base-Base interactions energy: -139.193 where: short stacking energy: -57.633 Base-Backbone interact. energy: -0.009 local terms energy: -72.574220 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -165.221791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.221791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.292703 (E_RNA) where: Base-Base interactions energy: -100.274 where: short stacking energy: -50.990 Base-Backbone interact. energy: -0.158 local terms energy: -64.860012 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -160.414800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.414800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.414800 (E_RNA) where: Base-Base interactions energy: -98.683 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.127 local terms energy: -61.604829 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -144.071011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.071011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.135890 (E_RNA) where: Base-Base interactions energy: -86.400 where: short stacking energy: -33.508 Base-Backbone interact. energy: 1.429 local terms energy: -59.164698 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -153.262239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.262239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.361722 (E_RNA) where: Base-Base interactions energy: -95.468 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.209 local terms energy: -57.684375 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -0.079 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -131.667060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.667060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.731726 (E_RNA) where: Base-Base interactions energy: -76.500 where: short stacking energy: -31.680 Base-Backbone interact. energy: -0.126 local terms energy: -55.105505 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -234.311397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.311397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.334987 (E_RNA) where: Base-Base interactions energy: -155.392 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.479 local terms energy: -78.463630 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -225.197441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.197441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.279811 (E_RNA) where: Base-Base interactions energy: -145.115 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.043 local terms energy: -80.122070 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -214.718391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.718391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.928793 (E_RNA) where: Base-Base interactions energy: -141.576 where: short stacking energy: -58.624 Base-Backbone interact. energy: 0.510 local terms energy: -73.863124 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -200.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.673588 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.744 local terms energy: -59.864312 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -8.409 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -195.198996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.283377 (E_RNA) where: Base-Base interactions energy: -126.937 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.105 local terms energy: -68.241893 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -182.385208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.385208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.401308 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -49.925 Base-Backbone interact. energy: -1.053 local terms energy: -60.737977 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -145.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.763605 (E_RNA) where: Base-Base interactions energy: -94.906 where: short stacking energy: -48.388 Base-Backbone interact. energy: 3.373 local terms energy: -54.230983 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -143.604704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.604704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.715052 (E_RNA) where: Base-Base interactions energy: -86.342 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.469 local terms energy: -56.904235 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -152.376195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.376195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.453838 (E_RNA) where: Base-Base interactions energy: -86.924 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.047 local terms energy: -65.482984 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -136.699918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.699918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.738362 (E_RNA) where: Base-Base interactions energy: -82.657 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.292 local terms energy: -53.789437 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -231.409374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.409374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.511374 (E_RNA) where: Base-Base interactions energy: -153.304 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.018 local terms energy: -78.189426 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -223.581239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.581239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.596813 (E_RNA) where: Base-Base interactions energy: -156.192 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.006 local terms energy: -67.399153 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -211.035680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.035680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.105565 (E_RNA) where: Base-Base interactions energy: -133.831 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.591 local terms energy: -76.683263 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -202.588284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.588284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.588284 (E_RNA) where: Base-Base interactions energy: -131.854 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.358 local terms energy: -70.376288 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -201.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.613361 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -60.206 Base-Backbone interact. energy: -0.174 local terms energy: -72.671370 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -144.781061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.781061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.813940 (E_RNA) where: Base-Base interactions energy: -88.509 where: short stacking energy: -36.492 Base-Backbone interact. energy: -0.153 local terms energy: -56.151701 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -149.168924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.168924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.252268 (E_RNA) where: Base-Base interactions energy: -88.499 where: short stacking energy: -32.532 Base-Backbone interact. energy: 1.221 local terms energy: -61.973613 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -142.301486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.301486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315108 (E_RNA) where: Base-Base interactions energy: -81.959 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.399 local terms energy: -59.956501 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -132.996181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.996181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.077314 (E_RNA) where: Base-Base interactions energy: -79.426 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.052 local terms energy: -53.599760 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -138.600688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.600688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.838601 (E_RNA) where: Base-Base interactions energy: -96.339 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.266 local terms energy: -42.234132 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -3.875 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -230.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.607114 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.750 local terms energy: -72.271140 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -232.458375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.458375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.514300 (E_RNA) where: Base-Base interactions energy: -163.133 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.171 local terms energy: -69.209451 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -227.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.422140 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -66.187 Base-Backbone interact. energy: -0.003 local terms energy: -77.728912 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -207.184173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.184173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.367508 (E_RNA) where: Base-Base interactions energy: -136.755 where: short stacking energy: -52.150 Base-Backbone interact. energy: -0.117 local terms energy: -70.495203 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -215.460363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.460363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.522779 (E_RNA) where: Base-Base interactions energy: -148.802 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.530 local terms energy: -66.190534 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -160.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.498033 (E_RNA) where: Base-Base interactions energy: -101.362 where: short stacking energy: -45.619 Base-Backbone interact. energy: 1.185 local terms energy: -60.321193 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -158.105764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.105764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.247000 (E_RNA) where: Base-Base interactions energy: -92.989 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.039 local terms energy: -65.218146 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -148.116731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.116731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.278586 (E_RNA) where: Base-Base interactions energy: -88.353 where: short stacking energy: -44.387 Base-Backbone interact. energy: 0.163 local terms energy: -60.088669 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -143.169314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.169314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.267329 (E_RNA) where: Base-Base interactions energy: -81.829 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.045 local terms energy: -61.393039 where: bonds (distance) C4'-P energy: -7.465 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -128.263423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.263423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.286112 (E_RNA) where: Base-Base interactions energy: -72.890 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.550 local terms energy: -54.846421 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -234.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.095851 (E_RNA) where: Base-Base interactions energy: -156.501 where: short stacking energy: -67.730 Base-Backbone interact. energy: -0.342 local terms energy: -77.252920 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -218.328435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.328435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.424505 (E_RNA) where: Base-Base interactions energy: -140.786 where: short stacking energy: -58.020 Base-Backbone interact. energy: -0.032 local terms energy: -77.606990 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -222.691296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.691296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.891130 (E_RNA) where: Base-Base interactions energy: -159.647 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.009 local terms energy: -63.234926 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -0.870 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -208.601431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.601431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.941260 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -56.249 Base-Backbone interact. energy: -0.154 local terms energy: -68.352948 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -205.971795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.150166 (E_RNA) where: Base-Base interactions energy: -125.999 where: short stacking energy: -59.841 Base-Backbone interact. energy: -0.008 local terms energy: -80.143386 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -162.822345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.822345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.946472 (E_RNA) where: Base-Base interactions energy: -95.874 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.052 local terms energy: -67.021122 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -170.673840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.673840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.691261 (E_RNA) where: Base-Base interactions energy: -110.682 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.029 local terms energy: -59.980280 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -148.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.989117 (E_RNA) where: Base-Base interactions energy: -93.855 where: short stacking energy: -37.452 Base-Backbone interact. energy: 1.666 local terms energy: -56.800276 where: bonds (distance) C4'-P energy: -7.619 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -165.095836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.095836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.119083 (E_RNA) where: Base-Base interactions energy: -109.408 where: short stacking energy: -40.603 Base-Backbone interact. energy: 0.131 local terms energy: -55.842438 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -135.174887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.174887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.613252 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -36.272 Base-Backbone interact. energy: 1.229 local terms energy: -56.928909 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -237.002444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.002444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.002444 (E_RNA) where: Base-Base interactions energy: -155.323 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.011 local terms energy: -81.668101 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 0.950000 Total energy: -231.123706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.225086 (E_RNA) where: Base-Base interactions energy: -158.583 where: short stacking energy: -65.342 Base-Backbone interact. energy: 1.000 local terms energy: -73.642183 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -220.588084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.588084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.071285 (E_RNA) where: Base-Base interactions energy: -143.558 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.026 local terms energy: -77.487471 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -215.746929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.878480 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.976 local terms energy: -77.094839 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -201.477865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.477865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.509926 (E_RNA) where: Base-Base interactions energy: -132.565 where: short stacking energy: -53.707 Base-Backbone interact. energy: -0.615 local terms energy: -68.329793 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -147.229861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.229861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.339313 (E_RNA) where: Base-Base interactions energy: -88.635 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.017 local terms energy: -58.687005 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -154.998156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.998156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.998156 (E_RNA) where: Base-Base interactions energy: -82.393 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.858 local terms energy: -71.747878 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.250000 Total energy: -142.100361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.100361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.337306 (E_RNA) where: Base-Base interactions energy: -80.075 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.541 local terms energy: -61.721405 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -141.508020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.508020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.556531 (E_RNA) where: Base-Base interactions energy: -90.725 where: short stacking energy: -43.048 Base-Backbone interact. energy: -0.049 local terms energy: -50.782943 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -136.202739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.202739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.525465 (E_RNA) where: Base-Base interactions energy: -83.130 where: short stacking energy: -32.244 Base-Backbone interact. energy: 0.644 local terms energy: -54.038763 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -233.753835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.753835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.879905 (E_RNA) where: Base-Base interactions energy: -151.929 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.092 local terms energy: -81.858865 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -224.357359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.357359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.571177 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.686 local terms energy: -73.288524 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -220.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.015347 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -66.656 Base-Backbone interact. energy: -0.019 local terms energy: -71.184646 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -212.035243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.035243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.091661 (E_RNA) where: Base-Base interactions energy: -140.602 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.018 local terms energy: -71.471777 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -205.575122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.575122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588568 (E_RNA) where: Base-Base interactions energy: -134.556 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.047 local terms energy: -70.984943 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -163.556237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.556237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.617467 (E_RNA) where: Base-Base interactions energy: -93.386 where: short stacking energy: -47.050 Base-Backbone interact. energy: 0.506 local terms energy: -70.736923 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -152.295811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.295811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.315879 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -44.256 Base-Backbone interact. energy: -0.679 local terms energy: -63.344673 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -144.227388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.227388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.307904 (E_RNA) where: Base-Base interactions energy: -83.181 where: short stacking energy: -39.113 Base-Backbone interact. energy: 0.687 local terms energy: -61.814052 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -136.373675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.373675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.591004 (E_RNA) where: Base-Base interactions energy: -84.805 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.051 local terms energy: -51.735324 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -154.555180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.555180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.796979 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -53.208 Base-Backbone interact. energy: -0.198 local terms energy: -56.768293 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -228.155281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155281 (E_RNA) where: Base-Base interactions energy: -146.556 where: short stacking energy: -65.983 Base-Backbone interact. energy: -0.440 local terms energy: -81.159070 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: -0.000 (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: 272 Temperature: 0.950000 Total energy: -233.696679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.696679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822749 (E_RNA) where: Base-Base interactions energy: -151.731 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.091 local terms energy: -82.000130 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -211.269668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.269668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.282142 (E_RNA) where: Base-Base interactions energy: -132.539 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.638 local terms energy: -78.105199 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -207.315373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.422918 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.011 local terms energy: -64.396636 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -208.252459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.252459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.282994 (E_RNA) where: Base-Base interactions energy: -137.784 where: short stacking energy: -54.960 Base-Backbone interact. energy: -0.508 local terms energy: -69.991179 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -158.495794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.495794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.495794 (E_RNA) where: Base-Base interactions energy: -91.449 where: short stacking energy: -43.972 Base-Backbone interact. energy: 2.106 local terms energy: -69.152372 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -141.291907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.291907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.574429 (E_RNA) where: Base-Base interactions energy: -86.482 where: short stacking energy: -44.683 Base-Backbone interact. energy: 0.749 local terms energy: -55.841541 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -132.894022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.894022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295231 (E_RNA) where: Base-Base interactions energy: -70.668 where: short stacking energy: -44.822 Base-Backbone interact. energy: -0.122 local terms energy: -62.504887 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -131.236671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.236671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.236671 (E_RNA) where: Base-Base interactions energy: -74.186 where: short stacking energy: -29.391 Base-Backbone interact. energy: -0.506 local terms energy: -56.544400 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -145.571336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.571336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.801908 (E_RNA) where: Base-Base interactions energy: -80.022 where: short stacking energy: -38.544 Base-Backbone interact. energy: 0.987 local terms energy: -66.767620 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -239.409962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.409962 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.089 local terms energy: -77.945583 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -215.310419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.516767 (E_RNA) where: Base-Base interactions energy: -146.128 where: short stacking energy: -61.953 Base-Backbone interact. energy: -0.169 local terms energy: -69.219686 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -225.255665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.255665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274925 (E_RNA) where: Base-Base interactions energy: -163.378 where: short stacking energy: -70.337 Base-Backbone interact. energy: 1.355 local terms energy: -63.251913 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -210.756455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.756455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.756455 (E_RNA) where: Base-Base interactions energy: -136.719 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.074 local terms energy: -73.963540 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: -0.000 (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: 273 Temperature: 1.100000 Total energy: -201.590610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.590610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.590610 (E_RNA) where: Base-Base interactions energy: -139.276 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.115 local terms energy: -62.199665 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -166.763355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.763355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.846566 (E_RNA) where: Base-Base interactions energy: -103.600 where: short stacking energy: -52.263 Base-Backbone interact. energy: -1.271 local terms energy: -61.976163 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -162.173480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.173480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.295726 (E_RNA) where: Base-Base interactions energy: -93.079 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.025 local terms energy: -69.191535 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -145.498740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.498740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.502845 (E_RNA) where: Base-Base interactions energy: -84.464 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.198 local terms energy: -60.840515 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -134.994633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.994633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.205730 (E_RNA) where: Base-Base interactions energy: -85.831 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.017 local terms energy: -51.358509 where: bonds (distance) C4'-P energy: -8.636 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -129.683586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.683586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.955242 (E_RNA) where: Base-Base interactions energy: -77.039 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.082 local terms energy: -52.834790 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -221.986277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.986277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112073 (E_RNA) where: Base-Base interactions energy: -142.745 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.169 local terms energy: -79.197709 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -237.379586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.379586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.379586 (E_RNA) where: Base-Base interactions energy: -164.550 where: short stacking energy: -73.228 Base-Backbone interact. energy: 0.008 local terms energy: -72.837872 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -224.783587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.783587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.876744 (E_RNA) where: Base-Base interactions energy: -154.303 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.011 local terms energy: -70.562854 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -212.088444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.088444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.106532 (E_RNA) where: Base-Base interactions energy: -144.963 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.005 local terms energy: -67.138591 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -214.600038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.600038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.600038 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.064 local terms energy: -73.641916 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -164.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.818438 (E_RNA) where: Base-Base interactions energy: -99.116 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.015 local terms energy: -65.687507 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.200000 Total energy: -143.689721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.689721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.706836 (E_RNA) where: Base-Base interactions energy: -87.403 where: short stacking energy: -42.929 Base-Backbone interact. energy: -0.638 local terms energy: -55.666450 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -139.039478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.039478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.135387 (E_RNA) where: Base-Base interactions energy: -83.317 where: short stacking energy: -34.333 Base-Backbone interact. energy: 0.632 local terms energy: -56.450256 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -140.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.832733 (E_RNA) where: Base-Base interactions energy: -84.961 where: short stacking energy: -41.189 Base-Backbone interact. energy: 2.336 local terms energy: -58.207927 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -133.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.485812 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -29.094 Base-Backbone interact. energy: -0.200 local terms energy: -61.651870 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -236.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.078515 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.002 local terms energy: -84.742202 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -234.289208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337961 (E_RNA) where: Base-Base interactions energy: -161.354 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.280 local terms energy: -72.703903 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -225.265081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.265081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.344341 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.088 local terms energy: -71.116423 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -213.475291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.475291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.518429 (E_RNA) where: Base-Base interactions energy: -142.770 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.763 local terms energy: -69.985723 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -217.303570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.303570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.381957 (E_RNA) where: Base-Base interactions energy: -147.952 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.175 local terms energy: -69.254715 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -172.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.537447 (E_RNA) where: Base-Base interactions energy: -92.457 where: short stacking energy: -40.416 Base-Backbone interact. energy: -0.790 local terms energy: -79.290272 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -146.054865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.054865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.054865 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.463 local terms energy: -54.188264 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.250000 Total energy: -134.198980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.198980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.226330 (E_RNA) where: Base-Base interactions energy: -82.737 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.507 local terms energy: -50.981733 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -139.899471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.006329 (E_RNA) where: Base-Base interactions energy: -80.489 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.040 local terms energy: -59.477586 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -146.967161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.967161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.028028 (E_RNA) where: Base-Base interactions energy: -88.028 where: short stacking energy: -36.678 Base-Backbone interact. energy: 2.424 local terms energy: -61.424523 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -233.127791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.219062 (E_RNA) where: Base-Base interactions energy: -151.803 where: short stacking energy: -64.440 Base-Backbone interact. energy: -0.007 local terms energy: -81.409719 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -221.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.784239 (E_RNA) where: Base-Base interactions energy: -142.069 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.001 local terms energy: -79.714265 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -218.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.729497 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.764 local terms energy: -69.064032 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -218.869769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.869769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.936974 (E_RNA) where: Base-Base interactions energy: -146.237 where: short stacking energy: -63.025 Base-Backbone interact. energy: -0.645 local terms energy: -72.055233 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -212.446695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.446695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.687583 (E_RNA) where: Base-Base interactions energy: -134.804 where: short stacking energy: -59.769 Base-Backbone interact. energy: -0.133 local terms energy: -77.750407 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -154.336204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.336204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.343010 (E_RNA) where: Base-Base interactions energy: -90.834 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.337 local terms energy: -63.172347 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -7.390 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -163.259208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.285795 (E_RNA) where: Base-Base interactions energy: -104.172 where: short stacking energy: -54.867 Base-Backbone interact. energy: -0.071 local terms energy: -59.042431 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -158.755558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.755558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.779417 (E_RNA) where: Base-Base interactions energy: -98.192 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.192 local terms energy: -60.396125 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -147.146824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.146824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.080148 (E_RNA) where: Base-Base interactions energy: -89.725 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.111 local terms energy: -60.243958 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 2.933 (S_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: 276 Temperature: 1.350000 Total energy: -134.154983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.154983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.201173 (E_RNA) where: Base-Base interactions energy: -81.906 where: short stacking energy: -40.050 Base-Backbone interact. energy: -0.136 local terms energy: -52.159759 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -227.816815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.900280 (E_RNA) where: Base-Base interactions energy: -152.785 where: short stacking energy: -64.403 Base-Backbone interact. energy: 0.398 local terms energy: -75.513403 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -230.805154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.805154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.077504 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.294 local terms energy: -71.812502 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -215.237828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.237828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.261540 (E_RNA) where: Base-Base interactions energy: -150.228 where: short stacking energy: -57.438 Base-Backbone interact. energy: 0.215 local terms energy: -65.248443 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -220.675670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.711305 (E_RNA) where: Base-Base interactions energy: -148.669 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.642 local terms energy: -71.399917 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -214.620323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.620323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.957969 (E_RNA) where: Base-Base interactions energy: -142.482 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.324 local terms energy: -72.151677 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -180.636606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.636606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.680432 (E_RNA) where: Base-Base interactions energy: -112.015 where: short stacking energy: -51.271 Base-Backbone interact. energy: -0.104 local terms energy: -68.561168 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -167.358720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.358720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.705210 (E_RNA) where: Base-Base interactions energy: -111.255 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.161 local terms energy: -56.288628 where: bonds (distance) C4'-P energy: -3.476 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -133.713380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.713380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.933935 (E_RNA) where: Base-Base interactions energy: -81.581 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.379 local terms energy: -52.973615 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -139.645749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.645749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.891929 (E_RNA) where: Base-Base interactions energy: -81.898 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.228 local terms energy: -57.765422 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -139.920430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.920430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.970818 (E_RNA) where: Base-Base interactions energy: -89.730 where: short stacking energy: -42.897 Base-Backbone interact. energy: -0.123 local terms energy: -50.117907 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -222.795119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.865975 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.004 local terms energy: -80.827486 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -226.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.570566 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -63.527 Base-Backbone interact. energy: 0.809 local terms energy: -71.257612 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -221.212014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.212014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408103 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.082 local terms energy: -76.327913 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -209.979092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.979092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.019840 (E_RNA) where: Base-Base interactions energy: -134.745 where: short stacking energy: -49.512 Base-Backbone interact. energy: -0.028 local terms energy: -75.246682 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -202.900358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.900358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961899 (E_RNA) where: Base-Base interactions energy: -134.766 where: short stacking energy: -55.242 Base-Backbone interact. energy: -0.223 local terms energy: -67.972954 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -196.790815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.790815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.790815 (E_RNA) where: Base-Base interactions energy: -129.661 where: short stacking energy: -55.704 Base-Backbone interact. energy: -0.024 local terms energy: -67.105752 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -155.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.894764 (E_RNA) where: Base-Base interactions energy: -89.377 where: short stacking energy: -38.368 Base-Backbone interact. energy: 0.650 local terms energy: -67.167209 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -150.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.450767 (E_RNA) where: Base-Base interactions energy: -92.150 where: short stacking energy: -40.666 Base-Backbone interact. energy: -2.147 local terms energy: -56.152891 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -143.693206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.693206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.974123 (E_RNA) where: Base-Base interactions energy: -77.832 where: short stacking energy: -35.190 Base-Backbone interact. energy: -0.111 local terms energy: -66.031217 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -154.663925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.663925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.461412 (E_RNA) where: Base-Base interactions energy: -99.938 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.095 local terms energy: -55.428656 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -227.260266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.260266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.308218 (E_RNA) where: Base-Base interactions energy: -151.969 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.761 local terms energy: -74.577523 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -230.331888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.331888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.373518 (E_RNA) where: Base-Base interactions energy: -154.484 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.014 local terms energy: -75.875138 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -232.756100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.855233 (E_RNA) where: Base-Base interactions energy: -160.360 where: short stacking energy: -64.709 Base-Backbone interact. energy: -0.559 local terms energy: -71.936487 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -206.399923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.399923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.589648 (E_RNA) where: Base-Base interactions energy: -130.461 where: short stacking energy: -59.410 Base-Backbone interact. energy: 0.112 local terms energy: -76.241285 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -212.980994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.040154 (E_RNA) where: Base-Base interactions energy: -143.066 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.344 local terms energy: -69.629989 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -193.589167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.589167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.777928 (E_RNA) where: Base-Base interactions energy: -131.375 where: short stacking energy: -57.701 Base-Backbone interact. energy: -0.058 local terms energy: -62.344855 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -9.260 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -163.653363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.653363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653363 (E_RNA) where: Base-Base interactions energy: -99.996 where: short stacking energy: -54.762 Base-Backbone interact. energy: 0.230 local terms energy: -63.887471 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.250000 Total energy: -168.137292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.137292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.531214 (E_RNA) where: Base-Base interactions energy: -106.261 where: short stacking energy: -46.581 Base-Backbone interact. energy: -0.179 local terms energy: -62.091495 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -144.877751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.877751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.884610 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -37.109 Base-Backbone interact. energy: -1.664 local terms energy: -58.360842 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -129.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.084711 (E_RNA) where: Base-Base interactions energy: -77.141 where: short stacking energy: -45.920 Base-Backbone interact. energy: 0.924 local terms energy: -53.867786 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -229.270638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.270638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.281390 (E_RNA) where: Base-Base interactions energy: -153.105 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.079 local terms energy: -76.096914 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -229.838736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.838736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.896091 (E_RNA) where: Base-Base interactions energy: -156.772 where: short stacking energy: -57.237 Base-Backbone interact. energy: 0.128 local terms energy: -73.252903 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -216.002487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.004657 (E_RNA) where: Base-Base interactions energy: -144.979 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.034 local terms energy: -70.991391 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -214.151823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.151823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.191655 (E_RNA) where: Base-Base interactions energy: -137.450 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.479 local terms energy: -76.262628 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -204.784402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.784402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.784402 (E_RNA) where: Base-Base interactions energy: -138.044 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.492 local terms energy: -66.248369 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -155.776465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.776465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.808213 (E_RNA) where: Base-Base interactions energy: -89.731 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.418 local terms energy: -65.658742 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -181.032611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.032611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.032611 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -55.009 Base-Backbone interact. energy: -0.005 local terms energy: -65.758315 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -148.883402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.883402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.059744 (E_RNA) where: Base-Base interactions energy: -86.533 where: short stacking energy: -38.645 Base-Backbone interact. energy: -1.251 local terms energy: -61.275645 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -185.396401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.396401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.995963 (E_RNA) where: Base-Base interactions energy: -130.151 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.208 local terms energy: -56.636784 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 1.600 (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: 280 Temperature: 1.350000 Total energy: -137.326213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.326213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.541764 (E_RNA) where: Base-Base interactions energy: -87.615 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.026 local terms energy: -49.901334 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -216.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.881258 (E_RNA) where: Base-Base interactions energy: -149.984 where: short stacking energy: -66.083 Base-Backbone interact. energy: -0.001 local terms energy: -66.895400 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -225.224605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.224605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.224605 (E_RNA) where: Base-Base interactions energy: -147.797 where: short stacking energy: -57.617 Base-Backbone interact. energy: 0.212 local terms energy: -77.639571 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -219.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.414460 (E_RNA) where: Base-Base interactions energy: -157.114 where: short stacking energy: -52.239 Base-Backbone interact. energy: -0.206 local terms energy: -62.094187 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -211.026448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.026448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.195318 (E_RNA) where: Base-Base interactions energy: -149.888 where: short stacking energy: -62.723 Base-Backbone interact. energy: -0.132 local terms energy: -61.175237 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -178.875144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.875144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.910348 (E_RNA) where: Base-Base interactions energy: -114.765 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.229 local terms energy: -63.916354 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -166.124560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.124560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.175439 (E_RNA) where: Base-Base interactions energy: -95.441 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.001 local terms energy: -70.732904 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -166.596892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.596892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.610317 (E_RNA) where: Base-Base interactions energy: -106.887 where: short stacking energy: -49.102 Base-Backbone interact. energy: -0.369 local terms energy: -59.354130 where: bonds (distance) C4'-P energy: -7.077 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -158.524547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.524547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.531074 (E_RNA) where: Base-Base interactions energy: -105.674 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.550 local terms energy: -53.306544 where: bonds (distance) C4'-P energy: -6.572 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -140.751708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.751708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.917092 (E_RNA) where: Base-Base interactions energy: -82.164 where: short stacking energy: -37.871 Base-Backbone interact. energy: -0.175 local terms energy: -58.577708 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -140.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.157132 (E_RNA) where: Base-Base interactions energy: -87.411 where: short stacking energy: -42.384 Base-Backbone interact. energy: -0.008 local terms energy: -52.738452 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -3.413 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -238.284945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.284945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.325950 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -62.095 Base-Backbone interact. energy: -0.009 local terms energy: -77.159059 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -219.814241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.814241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.815049 (E_RNA) where: Base-Base interactions energy: -149.781 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.047 local terms energy: -69.986692 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -223.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.931832 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.098 local terms energy: -68.990075 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: -0.000 (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: 282 Temperature: 1.050000 Total energy: -199.164625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164625 (E_RNA) where: Base-Base interactions energy: -128.642 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.449 local terms energy: -70.074239 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 1.100000 Total energy: -162.628378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.628378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.731863 (E_RNA) where: Base-Base interactions energy: -96.140 where: short stacking energy: -50.398 Base-Backbone interact. energy: 1.001 local terms energy: -67.592381 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -163.020382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.503111 (E_RNA) where: Base-Base interactions energy: -104.850 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.921 local terms energy: -57.732726 where: bonds (distance) C4'-P energy: -6.448 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -155.982839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.982839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004565 (E_RNA) where: Base-Base interactions energy: -94.936 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.135 local terms energy: -60.933696 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -158.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.212292 (E_RNA) where: Base-Base interactions energy: -89.976 where: short stacking energy: -43.532 Base-Backbone interact. energy: 1.254 local terms energy: -69.490133 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -140.111867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.111867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.175909 (E_RNA) where: Base-Base interactions energy: -80.393 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.228 local terms energy: -59.554927 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -138.923598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.923598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.998693 (E_RNA) where: Base-Base interactions energy: -74.191 where: short stacking energy: -33.170 Base-Backbone interact. energy: -0.746 local terms energy: -64.062179 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -234.610333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.610333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.681407 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -66.002 Base-Backbone interact. energy: 0.287 local terms energy: -80.870841 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -221.872484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304183 (E_RNA) where: Base-Base interactions energy: -144.775 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.063 local terms energy: -77.465869 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -222.947582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.947582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.988060 (E_RNA) where: Base-Base interactions energy: -149.511 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.886 local terms energy: -72.590289 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -222.096612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.096612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.096612 (E_RNA) where: Base-Base interactions energy: -161.825 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.363 local terms energy: -59.908609 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 1.100000 Total energy: -156.635740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.715622 (E_RNA) where: Base-Base interactions energy: -87.227 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.011 local terms energy: -69.478119 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -165.966442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.966442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.296890 (E_RNA) where: Base-Base interactions energy: -98.386 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.455 local terms energy: -67.456171 where: bonds (distance) C4'-P energy: -6.463 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -146.956662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.956662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.993077 (E_RNA) where: Base-Base interactions energy: -86.001 where: short stacking energy: -38.203 Base-Backbone interact. energy: 1.911 local terms energy: -62.902635 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -151.789309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.789309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.899233 (E_RNA) where: Base-Base interactions energy: -92.543 where: short stacking energy: -46.037 Base-Backbone interact. energy: -1.540 local terms energy: -57.816080 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -2.181 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -138.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.250953 (E_RNA) where: Base-Base interactions energy: -81.674 where: short stacking energy: -37.150 Base-Backbone interact. energy: -0.268 local terms energy: -56.308524 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -136.323926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.323926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.405302 (E_RNA) where: Base-Base interactions energy: -81.326 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.226 local terms energy: -54.852619 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -231.706537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.706537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871337 (E_RNA) where: Base-Base interactions energy: -155.827 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.007 local terms energy: -76.036990 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -227.456436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.456436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.488013 (E_RNA) where: Base-Base interactions energy: -156.818 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.003 local terms energy: -70.666558 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -227.852441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.852441 (E_RNA) where: Base-Base interactions energy: -152.856 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.242 local terms energy: -74.753812 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -217.414694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.478654 (E_RNA) where: Base-Base interactions energy: -140.857 where: short stacking energy: -61.386 Base-Backbone interact. energy: 2.012 local terms energy: -78.633821 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -188.985729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.985729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.210564 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.134 local terms energy: -70.690649 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -153.898405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.898405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.926728 (E_RNA) where: Base-Base interactions energy: -87.509 where: short stacking energy: -39.029 Base-Backbone interact. energy: 0.008 local terms energy: -66.425809 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -149.002849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.002849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.121339 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -43.429 Base-Backbone interact. energy: 0.659 local terms energy: -64.555964 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -134.935945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.935945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.026070 (E_RNA) where: Base-Base interactions energy: -76.161 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.766 local terms energy: -58.099015 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -140.493108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.493108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.506189 (E_RNA) where: Base-Base interactions energy: -84.147 where: short stacking energy: -38.742 Base-Backbone interact. energy: 0.601 local terms energy: -56.960195 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -132.019819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.019819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.036126 (E_RNA) where: Base-Base interactions energy: -74.395 where: short stacking energy: -29.642 Base-Backbone interact. energy: 1.238 local terms energy: -58.879647 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -219.961267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.205881 (E_RNA) where: Base-Base interactions energy: -146.615 where: short stacking energy: -58.827 Base-Backbone interact. energy: -0.133 local terms energy: -73.458091 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -230.220276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.220276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.400851 (E_RNA) where: Base-Base interactions energy: -163.123 where: short stacking energy: -64.979 Base-Backbone interact. energy: 1.563 local terms energy: -68.840516 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -219.373750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.373750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.373750 (E_RNA) where: Base-Base interactions energy: -148.542 where: short stacking energy: -60.985 Base-Backbone interact. energy: 1.384 local terms energy: -72.215158 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -216.886801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.030422 (E_RNA) where: Base-Base interactions energy: -142.405 where: short stacking energy: -62.457 Base-Backbone interact. energy: -0.012 local terms energy: -74.613457 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -207.723710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.723710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.110475 (E_RNA) where: Base-Base interactions energy: -136.616 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.002 local terms energy: -71.492927 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -163.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.858955 (E_RNA) where: Base-Base interactions energy: -96.779 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.219 local terms energy: -66.861440 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -148.342291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.342291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.495424 (E_RNA) where: Base-Base interactions energy: -87.630 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.321 local terms energy: -60.544275 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -160.279610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.279610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.333938 (E_RNA) where: Base-Base interactions energy: -98.398 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.929 local terms energy: -61.007835 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -131.528341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.528341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.778546 (E_RNA) where: Base-Base interactions energy: -74.411 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.032 local terms energy: -57.335794 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -139.974483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.974483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.974483 (E_RNA) where: Base-Base interactions energy: -90.464 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.043 local terms energy: -49.467508 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -9.003 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: -0.000 (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: 286 Temperature: 0.900000 Total energy: -231.813102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.821864 (E_RNA) where: Base-Base interactions energy: -153.437 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.014 local terms energy: -78.370414 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -216.338120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.338120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.474595 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.202 local terms energy: -66.647246 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -212.736118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.736118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.736118 (E_RNA) where: Base-Base interactions energy: -150.608 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.479 local terms energy: -61.649026 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -2.180 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -215.294593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.294593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.330427 (E_RNA) where: Base-Base interactions energy: -141.694 where: short stacking energy: -59.402 Base-Backbone interact. energy: 0.323 local terms energy: -73.959296 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -201.762442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.762442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.902380 (E_RNA) where: Base-Base interactions energy: -133.758 where: short stacking energy: -61.022 Base-Backbone interact. energy: 1.543 local terms energy: -69.687100 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -173.683298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.709703 (E_RNA) where: Base-Base interactions energy: -108.387 where: short stacking energy: -49.508 Base-Backbone interact. energy: -0.055 local terms energy: -65.267096 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -152.850402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.850402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.933448 (E_RNA) where: Base-Base interactions energy: -92.354 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.085 local terms energy: -60.494231 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -142.077772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.077772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.077772 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -37.443 Base-Backbone interact. energy: -0.007 local terms energy: -55.985438 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -136.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.160282 (E_RNA) where: Base-Base interactions energy: -86.812 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.141 local terms energy: -49.207481 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -128.722765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.722765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.797862 (E_RNA) where: Base-Base interactions energy: -78.337 where: short stacking energy: -28.271 Base-Backbone interact. energy: -0.119 local terms energy: -50.342576 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -238.300684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.300684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.333431 (E_RNA) where: Base-Base interactions energy: -163.318 where: short stacking energy: -63.124 Base-Backbone interact. energy: 1.177 local terms energy: -76.192503 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -226.009157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.036257 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.002 local terms energy: -74.764272 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -227.801113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.867949 (E_RNA) where: Base-Base interactions energy: -153.244 where: short stacking energy: -55.315 Base-Backbone interact. energy: -0.006 local terms energy: -74.617298 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -216.096860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.096860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267556 (E_RNA) where: Base-Base interactions energy: -138.567 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.006 local terms energy: -77.694829 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -209.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.460252 (E_RNA) where: Base-Base interactions energy: -131.451 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.009 local terms energy: -78.000717 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -154.770045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.770045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.821680 (E_RNA) where: Base-Base interactions energy: -90.145 where: short stacking energy: -40.706 Base-Backbone interact. energy: -0.521 local terms energy: -64.155868 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -135.759193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.759193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.870266 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.112 local terms energy: -59.726736 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -137.068907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.068907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.095314 (E_RNA) where: Base-Base interactions energy: -81.352 where: short stacking energy: -33.177 Base-Backbone interact. energy: 0.337 local terms energy: -56.080445 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -150.593050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.593050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.730410 (E_RNA) where: Base-Base interactions energy: -91.240 where: short stacking energy: -41.546 Base-Backbone interact. energy: 3.140 local terms energy: -62.630510 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -135.550935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.550935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.093054 (E_RNA) where: Base-Base interactions energy: -76.746 where: short stacking energy: -34.156 Base-Backbone interact. energy: 0.280 local terms energy: -59.627201 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -243.004097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.004097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.041105 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.490 local terms energy: -81.670912 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -227.413408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.413408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.513882 (E_RNA) where: Base-Base interactions energy: -153.602 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.003 local terms energy: -73.909034 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -218.441170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.456910 (E_RNA) where: Base-Base interactions energy: -142.423 where: short stacking energy: -62.446 Base-Backbone interact. energy: -0.068 local terms energy: -75.965710 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -217.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.241663 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -63.882 Base-Backbone interact. energy: -0.046 local terms energy: -69.716999 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -218.354771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.354771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.384746 (E_RNA) where: Base-Base interactions energy: -150.863 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.038 local terms energy: -67.483759 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -157.076284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.076284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.146196 (E_RNA) where: Base-Base interactions energy: -96.287 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.075 local terms energy: -60.784849 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -152.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.950555 (E_RNA) where: Base-Base interactions energy: -93.014 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.050 local terms energy: -59.886127 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -130.207964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.536027 (E_RNA) where: Base-Base interactions energy: -78.672 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.360 local terms energy: -51.504032 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -156.045145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.045145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.045145 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.326 local terms energy: -60.222439 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: -0.000 (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: 288 Temperature: 1.350000 Total energy: -132.599937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.599937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.599937 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -33.981 Base-Backbone interact. energy: 0.018 local terms energy: -56.532847 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -237.245156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.245156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.245156 (E_RNA) where: Base-Base interactions energy: -161.957 where: short stacking energy: -68.587 Base-Backbone interact. energy: 1.916 local terms energy: -77.204035 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -231.667775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.667775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.685471 (E_RNA) where: Base-Base interactions energy: -157.448 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.030 local terms energy: -74.208062 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -218.460310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.460310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.480727 (E_RNA) where: Base-Base interactions energy: -143.102 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.069 local terms energy: -75.309846 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -218.456425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.456425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484681 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -67.740 Base-Backbone interact. energy: -0.035 local terms energy: -68.070389 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -206.583661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.583661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.721449 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.011 local terms energy: -71.982384 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -150.150224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.150224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.272831 (E_RNA) where: Base-Base interactions energy: -86.457 where: short stacking energy: -42.490 Base-Backbone interact. energy: 0.310 local terms energy: -64.126032 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -150.984665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.984665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.984665 (E_RNA) where: Base-Base interactions energy: -91.124 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.234 local terms energy: -59.626601 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -146.518819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.518819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.635972 (E_RNA) where: Base-Base interactions energy: -97.039 where: short stacking energy: -42.871 Base-Backbone interact. energy: -0.583 local terms energy: -49.013291 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -134.890119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.890119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.922492 (E_RNA) where: Base-Base interactions energy: -78.263 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.682 local terms energy: -55.977464 where: bonds (distance) C4'-P energy: -7.184 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -160.982541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.345987 (E_RNA) where: Base-Base interactions energy: -102.661 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.106 local terms energy: -58.579398 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -0.879 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -235.421815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.421815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421815 (E_RNA) where: Base-Base interactions energy: -159.763 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.009 local terms energy: -75.649940 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -234.379157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.379157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679838 (E_RNA) where: Base-Base interactions energy: -162.280 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.498 local terms energy: -71.901957 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -225.926350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.926350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.972502 (E_RNA) where: Base-Base interactions energy: -145.220 where: short stacking energy: -65.469 Base-Backbone interact. energy: 0.419 local terms energy: -81.171145 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -213.196270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.196270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.211385 (E_RNA) where: Base-Base interactions energy: -140.250 where: short stacking energy: -57.985 Base-Backbone interact. energy: -0.095 local terms energy: -72.866070 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -204.364826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.364826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.386937 (E_RNA) where: Base-Base interactions energy: -141.935 where: short stacking energy: -55.450 Base-Backbone interact. energy: -0.243 local terms energy: -62.209221 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -148.813861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.813861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.951512 (E_RNA) where: Base-Base interactions energy: -92.337 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.011 local terms energy: -56.603385 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -154.592940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.592940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.631018 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.142 local terms energy: -62.951131 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -150.211618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.211618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.375538 (E_RNA) where: Base-Base interactions energy: -89.563 where: short stacking energy: -47.537 Base-Backbone interact. energy: -0.006 local terms energy: -60.806342 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -143.471390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.471390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.495417 (E_RNA) where: Base-Base interactions energy: -90.733 where: short stacking energy: -46.876 Base-Backbone interact. energy: -0.140 local terms energy: -52.621984 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -128.505215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.505215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.678530 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -38.006 Base-Backbone interact. energy: -1.034 local terms energy: -54.672502 where: bonds (distance) C4'-P energy: -7.229 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -225.786020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.939889 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.012 local terms energy: -75.668875 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -227.468435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.496301 (E_RNA) where: Base-Base interactions energy: -156.133 where: short stacking energy: -58.715 Base-Backbone interact. energy: -0.438 local terms energy: -70.924740 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -217.568390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.799622 (E_RNA) where: Base-Base interactions energy: -144.432 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.340 local terms energy: -73.027708 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -219.605035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.605035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.609093 (E_RNA) where: Base-Base interactions energy: -151.043 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.007 local terms energy: -68.559438 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -206.667101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.667101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.692315 (E_RNA) where: Base-Base interactions energy: -139.942 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.169 local terms energy: -66.581292 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -153.561976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.561976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.561976 (E_RNA) where: Base-Base interactions energy: -93.824 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.059 local terms energy: -59.678603 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.200000 Total energy: -146.746456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.746456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.746456 (E_RNA) where: Base-Base interactions energy: -89.579 where: short stacking energy: -44.279 Base-Backbone interact. energy: -0.376 local terms energy: -56.791158 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -132.518237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.518237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.629476 (E_RNA) where: Base-Base interactions energy: -78.848 where: short stacking energy: -33.140 Base-Backbone interact. energy: 0.283 local terms energy: -54.064399 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -139.793443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.793443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.885594 (E_RNA) where: Base-Base interactions energy: -84.959 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.061 local terms energy: -54.864941 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -129.511314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.511314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.528466 (E_RNA) where: Base-Base interactions energy: -78.441 where: short stacking energy: -32.885 Base-Backbone interact. energy: 1.364 local terms energy: -52.451187 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -238.122294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.122294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.125240 (E_RNA) where: Base-Base interactions energy: -157.034 where: short stacking energy: -64.048 Base-Backbone interact. energy: -0.271 local terms energy: -80.819965 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -225.858475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.858475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.868630 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.048 local terms energy: -70.885384 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -233.531393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.573845 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -64.622 Base-Backbone interact. energy: -0.240 local terms energy: -78.202293 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -210.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.541320 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -54.271 Base-Backbone interact. energy: -0.081 local terms energy: -75.177101 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -207.372276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.372276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.692775 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.189 local terms energy: -64.810008 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -161.331822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.331822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.331822 (E_RNA) where: Base-Base interactions energy: -98.255 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.021 local terms energy: -63.055288 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -161.202770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.202770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.211296 (E_RNA) where: Base-Base interactions energy: -95.936 where: short stacking energy: -52.672 Base-Backbone interact. energy: -0.044 local terms energy: -65.230793 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -149.028338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.028338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.084898 (E_RNA) where: Base-Base interactions energy: -81.729 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.052 local terms energy: -67.303874 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -141.120537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.120537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.120537 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -37.257 Base-Backbone interact. energy: 0.522 local terms energy: -63.408591 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.350000 Total energy: -134.148325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.148325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.306322 (E_RNA) where: Base-Base interactions energy: -77.546 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.194 local terms energy: -56.566920 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -236.760370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.760370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.768749 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -63.387 Base-Backbone interact. energy: 0.248 local terms energy: -76.122252 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -228.090851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.090851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.181371 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.243 local terms energy: -66.896297 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -208.421674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.421674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.918415 (E_RNA) where: Base-Base interactions energy: -136.426 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.115 local terms energy: -72.377377 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -211.993419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.993419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.084508 (E_RNA) where: Base-Base interactions energy: -140.642 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.003 local terms energy: -71.439683 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -198.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.750461 (E_RNA) where: Base-Base interactions energy: -128.753 where: short stacking energy: -57.709 Base-Backbone interact. energy: -0.178 local terms energy: -69.819253 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -164.487617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.487617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.704906 (E_RNA) where: Base-Base interactions energy: -102.883 where: short stacking energy: -43.190 Base-Backbone interact. energy: -0.226 local terms energy: -61.595377 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -155.778472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.778472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.219319 (E_RNA) where: Base-Base interactions energy: -101.049 where: short stacking energy: -48.060 Base-Backbone interact. energy: -0.011 local terms energy: -55.158805 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -139.415392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.415392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.578700 (E_RNA) where: Base-Base interactions energy: -80.112 where: short stacking energy: -37.303 Base-Backbone interact. energy: 1.499 local terms energy: -60.965509 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -140.266310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.266310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.268822 (E_RNA) where: Base-Base interactions energy: -85.444 where: short stacking energy: -39.341 Base-Backbone interact. energy: -1.037 local terms energy: -53.788491 where: bonds (distance) C4'-P energy: -9.123 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -137.888935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.888935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.888935 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.641 local terms energy: -60.853101 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 0.900000 Total energy: -231.755952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.755952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.783890 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -62.159 Base-Backbone interact. energy: -0.184 local terms energy: -74.346357 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -226.527824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.527824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.815232 (E_RNA) where: Base-Base interactions energy: -150.973 where: short stacking energy: -59.865 Base-Backbone interact. energy: -0.535 local terms energy: -75.306737 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -224.956978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.956978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.994963 (E_RNA) where: Base-Base interactions energy: -152.016 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.474 local terms energy: -72.505155 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -199.959232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.959232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.032405 (E_RNA) where: Base-Base interactions energy: -131.022 where: short stacking energy: -56.581 Base-Backbone interact. energy: 0.082 local terms energy: -69.092160 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -192.340406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.511630 (E_RNA) where: Base-Base interactions energy: -134.670 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.036 local terms energy: -57.805511 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -199.985354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.985354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033446 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.029 local terms energy: -66.213978 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -143.752448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.752448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.184410 (E_RNA) where: Base-Base interactions energy: -84.662 where: short stacking energy: -37.904 Base-Backbone interact. energy: 0.069 local terms energy: -59.591445 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -149.420337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.420337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.420337 (E_RNA) where: Base-Base interactions energy: -92.084 where: short stacking energy: -45.375 Base-Backbone interact. energy: 1.005 local terms energy: -58.341261 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.300000 Total energy: -132.875907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.875907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.875907 (E_RNA) where: Base-Base interactions energy: -74.190 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.125 local terms energy: -58.561274 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -117.106565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.564145 (E_RNA) where: Base-Base interactions energy: -76.262 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.064 local terms energy: -43.237732 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -230.644001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.644001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.644001 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -60.455 Base-Backbone interact. energy: 1.530 local terms energy: -76.809246 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -216.754653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.754653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.822962 (E_RNA) where: Base-Base interactions energy: -131.925 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.087 local terms energy: -84.810351 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -211.445536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.445536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.476398 (E_RNA) where: Base-Base interactions energy: -137.518 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.067 local terms energy: -73.890504 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -197.373959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.373959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.436499 (E_RNA) where: Base-Base interactions energy: -130.699 where: short stacking energy: -53.929 Base-Backbone interact. energy: 1.360 local terms energy: -68.097125 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -200.929869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.929869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.998861 (E_RNA) where: Base-Base interactions energy: -132.798 where: short stacking energy: -52.480 Base-Backbone interact. energy: -0.827 local terms energy: -67.374250 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -163.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.848721 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.078 local terms energy: -63.383292 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -188.741373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.741373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.741373 (E_RNA) where: Base-Base interactions energy: -121.032 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.065 local terms energy: -67.644245 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.250000 Total energy: -145.385293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.385293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.525842 (E_RNA) where: Base-Base interactions energy: -83.819 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.389 local terms energy: -61.317494 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -135.800331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.800331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.919478 (E_RNA) where: Base-Base interactions energy: -77.232 where: short stacking energy: -33.908 Base-Backbone interact. energy: -0.197 local terms energy: -59.490460 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -103.992873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.303355 (E_RNA) where: Base-Base interactions energy: -53.776 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.025 local terms energy: -52.502002 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -223.209757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.209757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217443 (E_RNA) where: Base-Base interactions energy: -146.515 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.011 local terms energy: -76.690736 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -222.437153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.437153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.478376 (E_RNA) where: Base-Base interactions energy: -147.044 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.550 local terms energy: -74.884251 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -228.440914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.440914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450702 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -65.732 Base-Backbone interact. energy: -0.109 local terms energy: -81.834480 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -216.886350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.005787 (E_RNA) where: Base-Base interactions energy: -139.182 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.012 local terms energy: -77.811978 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -214.991156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.991156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.993367 (E_RNA) where: Base-Base interactions energy: -147.312 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.053 local terms energy: -67.628248 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -148.877772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.877772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.901002 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.008 local terms energy: -58.472186 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -183.005396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.005396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.469172 (E_RNA) where: Base-Base interactions energy: -113.600 where: short stacking energy: -55.361 Base-Backbone interact. energy: -0.001 local terms energy: -69.867834 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -148.138687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.138687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.138687 (E_RNA) where: Base-Base interactions energy: -89.588 where: short stacking energy: -41.171 Base-Backbone interact. energy: -1.292 local terms energy: -57.258610 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.300000 Total energy: -136.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.251791 (E_RNA) where: Base-Base interactions energy: -85.707 where: short stacking energy: -30.399 Base-Backbone interact. energy: -0.005 local terms energy: -50.539649 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -99.860383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.860383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.045547 (E_RNA) where: Base-Base interactions energy: -56.667 where: short stacking energy: -30.155 Base-Backbone interact. energy: -0.027 local terms energy: -45.351286 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -237.051589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.051589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.066330 (E_RNA) where: Base-Base interactions energy: -165.176 where: short stacking energy: -65.151 Base-Backbone interact. energy: -0.111 local terms energy: -71.779744 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -212.306401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.306401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.469859 (E_RNA) where: Base-Base interactions energy: -140.774 where: short stacking energy: -63.686 Base-Backbone interact. energy: -0.013 local terms energy: -71.683279 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -213.486663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.486663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.929649 (E_RNA) where: Base-Base interactions energy: -139.924 where: short stacking energy: -54.215 Base-Backbone interact. energy: -0.108 local terms energy: -73.897548 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -210.337812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.384595 (E_RNA) where: Base-Base interactions energy: -142.729 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.102 local terms energy: -67.553091 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -221.687812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.687812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.995030 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -61.856 Base-Backbone interact. energy: 0.078 local terms energy: -71.431763 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -196.215025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.215025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.315838 (E_RNA) where: Base-Base interactions energy: -135.515 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.019 local terms energy: -60.782482 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -151.976070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.976070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.997228 (E_RNA) where: Base-Base interactions energy: -85.865 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.411 local terms energy: -65.721596 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -136.576866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.576866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.684392 (E_RNA) where: Base-Base interactions energy: -79.667 where: short stacking energy: -42.930 Base-Backbone interact. energy: 0.411 local terms energy: -57.427717 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -136.176380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.176380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270058 (E_RNA) where: Base-Base interactions energy: -86.196 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.005 local terms energy: -50.068994 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -139.718829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.718829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.792907 (E_RNA) where: Base-Base interactions energy: -85.399 where: short stacking energy: -34.541 Base-Backbone interact. energy: 0.176 local terms energy: -54.569747 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -225.332297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.332297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.337827 (E_RNA) where: Base-Base interactions energy: -146.787 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.169 local terms energy: -78.382306 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -232.025558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.138394 (E_RNA) where: Base-Base interactions energy: -160.415 where: short stacking energy: -61.247 Base-Backbone interact. energy: -0.046 local terms energy: -71.677945 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -228.540559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.540559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.540559 (E_RNA) where: Base-Base interactions energy: -151.705 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.088 local terms energy: -76.748018 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: -0.000 (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: 298 Temperature: 1.050000 Total energy: -209.816481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.816481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.398932 (E_RNA) where: Base-Base interactions energy: -134.309 where: short stacking energy: -54.254 Base-Backbone interact. energy: -0.010 local terms energy: -76.080156 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.582 (S_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: 298 Temperature: 1.100000 Total energy: -211.614450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.614450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.678753 (E_RNA) where: Base-Base interactions energy: -134.449 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.002 local terms energy: -77.228246 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -197.070206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.125175 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.444 local terms energy: -71.762316 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -154.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418959 (E_RNA) where: Base-Base interactions energy: -91.581 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.002 local terms energy: -62.836069 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -133.877503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.877503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.930461 (E_RNA) where: Base-Base interactions energy: -77.240 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.163 local terms energy: -56.527027 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -155.221862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.234130 (E_RNA) where: Base-Base interactions energy: -97.513 where: short stacking energy: -39.508 Base-Backbone interact. energy: -0.374 local terms energy: -57.346545 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -131.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.438100 (E_RNA) where: Base-Base interactions energy: -79.304 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.090 local terms energy: -52.044632 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -238.529423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.529423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.529423 (E_RNA) where: Base-Base interactions energy: -159.741 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.318 local terms energy: -78.470426 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -240.375314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.375314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.379929 (E_RNA) where: Base-Base interactions energy: -163.966 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.217 local terms energy: -76.197267 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -210.408852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.408852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.424953 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.022 local terms energy: -78.064277 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -210.258899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.258899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.284216 (E_RNA) where: Base-Base interactions energy: -146.657 where: short stacking energy: -52.433 Base-Backbone interact. energy: -0.067 local terms energy: -63.559529 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -222.008894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.008894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.093340 (E_RNA) where: Base-Base interactions energy: -156.773 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.464 local terms energy: -64.856479 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -192.046082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.046082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.491352 (E_RNA) where: Base-Base interactions energy: -125.681 where: short stacking energy: -49.859 Base-Backbone interact. energy: -1.518 local terms energy: -65.292523 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -148.431751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.431751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.447956 (E_RNA) where: Base-Base interactions energy: -89.808 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.035 local terms energy: -58.605157 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -152.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.883365 (E_RNA) where: Base-Base interactions energy: -91.229 where: short stacking energy: -47.759 Base-Backbone interact. energy: 0.194 local terms energy: -61.848327 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -127.196642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.196642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.162975 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.114 local terms energy: -56.064702 where: bonds (distance) C4'-P energy: -6.219 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -124.259852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.259852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.265039 (E_RNA) where: Base-Base interactions energy: -75.342 where: short stacking energy: -30.639 Base-Backbone interact. energy: -0.020 local terms energy: -48.902654 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -226.919089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.919089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924777 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -64.996 Base-Backbone interact. energy: -0.066 local terms energy: -79.181360 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -221.395886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.395886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.396256 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.204 local terms energy: -75.289910 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -209.416938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.416938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470849 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.381 local terms energy: -76.428651 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -200.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.697743 (E_RNA) where: Base-Base interactions energy: -127.304 where: short stacking energy: -63.093 Base-Backbone interact. energy: -0.020 local terms energy: -73.373463 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -205.205452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.205452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.220911 (E_RNA) where: Base-Base interactions energy: -140.685 where: short stacking energy: -61.779 Base-Backbone interact. energy: 0.910 local terms energy: -65.446117 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -203.801258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.801258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.854782 (E_RNA) where: Base-Base interactions energy: -131.555 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.122 local terms energy: -72.177810 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -144.346324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.346324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.346324 (E_RNA) where: Base-Base interactions energy: -86.548 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.370 local terms energy: -57.429008 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -147.978213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.978213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.043518 (E_RNA) where: Base-Base interactions energy: -88.739 where: short stacking energy: -40.354 Base-Backbone interact. energy: -0.298 local terms energy: -59.005831 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -136.342086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.342086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.401670 (E_RNA) where: Base-Base interactions energy: -78.250 where: short stacking energy: -32.856 Base-Backbone interact. energy: 0.448 local terms energy: -58.599488 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -97.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.860065 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -24.000 Base-Backbone interact. energy: -0.102 local terms energy: -53.205635 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -237.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.808707 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.359 local terms energy: -84.253971 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -207.629221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.629221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.642815 (E_RNA) where: Base-Base interactions energy: -133.059 where: short stacking energy: -54.881 Base-Backbone interact. energy: -0.449 local terms energy: -74.134781 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -219.664304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.664304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.705003 (E_RNA) where: Base-Base interactions energy: -150.952 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.098 local terms energy: -68.655239 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -218.603682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.603682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900541 (E_RNA) where: Base-Base interactions energy: -150.629 where: short stacking energy: -58.478 Base-Backbone interact. energy: -0.169 local terms energy: -68.102671 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -178.664157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.664157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.938645 (E_RNA) where: Base-Base interactions energy: -114.699 where: short stacking energy: -45.383 Base-Backbone interact. energy: 0.127 local terms energy: -64.366317 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -191.743283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.743283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.959179 (E_RNA) where: Base-Base interactions energy: -126.928 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.110 local terms energy: -64.921244 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -149.691979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.691979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.691979 (E_RNA) where: Base-Base interactions energy: -84.829 where: short stacking energy: -40.163 Base-Backbone interact. energy: 0.147 local terms energy: -65.009396 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -136.728189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.728189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.838657 (E_RNA) where: Base-Base interactions energy: -85.004 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.364 local terms energy: -51.470618 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -136.189260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.189260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.640204 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -33.113 Base-Backbone interact. energy: -0.210 local terms energy: -66.242602 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -97.995230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.995230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.841944 (E_RNA) where: Base-Base interactions energy: -47.220 where: short stacking energy: -26.736 Base-Backbone interact. energy: -0.040 local terms energy: -52.582851 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -240.067270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.067270 (E_RNA) where: Base-Base interactions energy: -164.997 where: short stacking energy: -68.657 Base-Backbone interact. energy: 1.946 local terms energy: -77.016932 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -206.611749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.669946 (E_RNA) where: Base-Base interactions energy: -128.866 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.093 local terms energy: -77.710536 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -224.935373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.935373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980573 (E_RNA) where: Base-Base interactions energy: -154.905 where: short stacking energy: -59.379 Base-Backbone interact. energy: 0.178 local terms energy: -70.253382 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -213.272379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.528063 (E_RNA) where: Base-Base interactions energy: -137.784 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.004 local terms energy: -75.740561 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -205.988937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.988937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216263 (E_RNA) where: Base-Base interactions energy: -130.729 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.001 local terms energy: -75.485641 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -153.665912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.665912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.693330 (E_RNA) where: Base-Base interactions energy: -101.182 where: short stacking energy: -48.752 Base-Backbone interact. energy: -0.173 local terms energy: -52.337997 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -164.479191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.479191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.597759 (E_RNA) where: Base-Base interactions energy: -112.196 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.023 local terms energy: -52.378981 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -2.194 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -157.209744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.209744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.234308 (E_RNA) where: Base-Base interactions energy: -93.099 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.006 local terms energy: -64.129675 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -150.410841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.410841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.922704 (E_RNA) where: Base-Base interactions energy: -99.489 where: short stacking energy: -44.284 Base-Backbone interact. energy: 0.181 local terms energy: -51.614679 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -86.544991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.544991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.641875 (E_RNA) where: Base-Base interactions energy: -37.799 where: short stacking energy: -11.899 Base-Backbone interact. energy: -0.282 local terms energy: -51.560286 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -242.636349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.636349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764262 (E_RNA) where: Base-Base interactions energy: -163.740 where: short stacking energy: -63.081 Base-Backbone interact. energy: 0.235 local terms energy: -79.259256 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -214.497907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.497907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.562149 (E_RNA) where: Base-Base interactions energy: -134.088 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.835 local terms energy: -79.639268 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -205.448777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.448777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.463185 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -60.555 Base-Backbone interact. energy: 0.763 local terms energy: -70.164298 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -225.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.272795 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -54.166 Base-Backbone interact. energy: 0.250 local terms energy: -75.668988 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -209.756159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.908530 (E_RNA) where: Base-Base interactions energy: -146.685 where: short stacking energy: -64.564 Base-Backbone interact. energy: -0.020 local terms energy: -63.204471 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -156.488832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.488832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.608206 (E_RNA) where: Base-Base interactions energy: -100.627 where: short stacking energy: -40.317 Base-Backbone interact. energy: 0.921 local terms energy: -56.902674 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -154.360873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.360873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.527775 (E_RNA) where: Base-Base interactions energy: -103.163 where: short stacking energy: -49.375 Base-Backbone interact. energy: -0.013 local terms energy: -51.351820 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -7.586 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -165.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059733 (E_RNA) where: Base-Base interactions energy: -100.947 where: short stacking energy: -41.367 Base-Backbone interact. energy: -0.660 local terms energy: -64.453373 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -145.680759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.680759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.584826 (E_RNA) where: Base-Base interactions energy: -92.795 where: short stacking energy: -31.638 Base-Backbone interact. energy: 0.656 local terms energy: -55.445717 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -97.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.861772 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -15.456 Base-Backbone interact. energy: -0.303 local terms energy: -50.239767 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -234.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.655791 (E_RNA) where: Base-Base interactions energy: -155.204 where: short stacking energy: -71.258 Base-Backbone interact. energy: -0.079 local terms energy: -79.372756 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -219.051635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.051635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.197259 (E_RNA) where: Base-Base interactions energy: -140.019 where: short stacking energy: -60.882 Base-Backbone interact. energy: -0.021 local terms energy: -79.156857 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -227.588508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.652500 (E_RNA) where: Base-Base interactions energy: -147.906 where: short stacking energy: -63.269 Base-Backbone interact. energy: -0.001 local terms energy: -79.745008 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -220.034314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.034314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.073013 (E_RNA) where: Base-Base interactions energy: -147.556 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.296 local terms energy: -72.220591 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -217.702631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707371 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -58.533 Base-Backbone interact. energy: 0.581 local terms energy: -78.197700 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -197.691814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.691814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.153701 (E_RNA) where: Base-Base interactions energy: -122.478 where: short stacking energy: -48.651 Base-Backbone interact. energy: -0.100 local terms energy: -75.575260 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -153.891892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.891892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146751 (E_RNA) where: Base-Base interactions energy: -97.023 where: short stacking energy: -35.331 Base-Backbone interact. energy: 0.386 local terms energy: -57.509047 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -163.232266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.232266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.278428 (E_RNA) where: Base-Base interactions energy: -111.924 where: short stacking energy: -37.971 Base-Backbone interact. energy: 0.341 local terms energy: -51.694581 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -131.577177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.577177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.674846 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -31.731 Base-Backbone interact. energy: -0.131 local terms energy: -60.815025 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -102.688934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.688934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.813188 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -30.096 Base-Backbone interact. energy: -0.014 local terms energy: -46.823702 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -236.627012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.627012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629772 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -74.613 Base-Backbone interact. energy: 0.114 local terms energy: -79.216291 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -219.215202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.265303 (E_RNA) where: Base-Base interactions energy: -151.215 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.188 local terms energy: -67.862223 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -221.017480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.017480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.035170 (E_RNA) where: Base-Base interactions energy: -153.011 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.143 local terms energy: -67.881252 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -223.805294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.805294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.805294 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.002 local terms energy: -73.471430 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -213.009470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.009470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.162319 (E_RNA) where: Base-Base interactions energy: -145.826 where: short stacking energy: -59.781 Base-Backbone interact. energy: 2.189 local terms energy: -69.525362 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -196.016969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.016969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094158 (E_RNA) where: Base-Base interactions energy: -127.828 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.011 local terms energy: -68.254431 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -162.192968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.192968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.250768 (E_RNA) where: Base-Base interactions energy: -94.698 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.194 local terms energy: -67.358496 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -206.743529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.743529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.905697 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -57.760 Base-Backbone interact. energy: -0.466 local terms energy: -63.365991 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -91.155476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.155476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.318768 (E_RNA) where: Base-Base interactions energy: -46.054 where: short stacking energy: -26.058 Base-Backbone interact. energy: -1.818 local terms energy: -52.446514 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 9.163 (S_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: 305 Temperature: 1.350000 Total energy: -90.608201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.608201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.901043 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -26.576 Base-Backbone interact. energy: -0.139 local terms energy: -43.517489 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -237.936779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.936779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.065057 (E_RNA) where: Base-Base interactions energy: -154.578 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.072 local terms energy: -83.415184 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -229.709353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.709353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.762597 (E_RNA) where: Base-Base interactions energy: -156.773 where: short stacking energy: -62.327 Base-Backbone interact. energy: 0.536 local terms energy: -73.524868 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -224.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.415372 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.047 local terms energy: -78.337487 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -213.191588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.191588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.191588 (E_RNA) where: Base-Base interactions energy: -142.005 where: short stacking energy: -64.050 Base-Backbone interact. energy: -0.137 local terms energy: -71.049521 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -196.466360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.466360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.607558 (E_RNA) where: Base-Base interactions energy: -123.413 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.021 local terms energy: -73.173417 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -160.574535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.574535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.612939 (E_RNA) where: Base-Base interactions energy: -101.503 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.114 local terms energy: -58.995948 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -200.932812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.932812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.945373 (E_RNA) where: Base-Base interactions energy: -135.903 where: short stacking energy: -50.684 Base-Backbone interact. energy: 0.372 local terms energy: -65.414826 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -146.111748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.111748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.200742 (E_RNA) where: Base-Base interactions energy: -87.307 where: short stacking energy: -36.816 Base-Backbone interact. energy: 0.855 local terms energy: -59.748367 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -108.822706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.822706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.211787 (E_RNA) where: Base-Base interactions energy: -60.431 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.761 local terms energy: -48.019157 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -98.608534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.608534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.335409 (E_RNA) where: Base-Base interactions energy: -60.747 where: short stacking energy: -20.647 Base-Backbone interact. energy: 2.295 local terms energy: -41.882987 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -229.492054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.492054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.505160 (E_RNA) where: Base-Base interactions energy: -148.820 where: short stacking energy: -64.318 Base-Backbone interact. energy: -0.091 local terms energy: -80.594331 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -230.815878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.939601 (E_RNA) where: Base-Base interactions energy: -151.181 where: short stacking energy: -58.096 Base-Backbone interact. energy: -0.154 local terms energy: -79.604704 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -214.760107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.760107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.806765 (E_RNA) where: Base-Base interactions energy: -146.513 where: short stacking energy: -64.528 Base-Backbone interact. energy: -0.005 local terms energy: -68.289249 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -202.020122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.020122 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -64.528 Base-Backbone interact. energy: 1.376 local terms energy: -67.688321 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -207.814111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.814111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.003652 (E_RNA) where: Base-Base interactions energy: -136.053 where: short stacking energy: -55.358 Base-Backbone interact. energy: -0.144 local terms energy: -71.806735 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -202.493835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.493835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515468 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.202 local terms energy: -62.102249 where: bonds (distance) C4'-P energy: -5.755 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -147.543554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.543554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.862117 (E_RNA) where: Base-Base interactions energy: -86.184 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.507 local terms energy: -61.170580 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -144.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.904002 (E_RNA) where: Base-Base interactions energy: -90.448 where: short stacking energy: -38.009 Base-Backbone interact. energy: -0.539 local terms energy: -53.917650 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -139.287469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.287469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.634510 (E_RNA) where: Base-Base interactions energy: -87.829 where: short stacking energy: -29.605 Base-Backbone interact. energy: 0.636 local terms energy: -52.442321 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -90.295035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.295035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.355391 (E_RNA) where: Base-Base interactions energy: -46.055 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.104 local terms energy: -51.197015 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -232.056773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.068340 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.168 local terms energy: -84.100155 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -228.492101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.492101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516243 (E_RNA) where: Base-Base interactions energy: -154.396 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.146 local terms energy: -73.974268 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -224.835286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.835286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.911313 (E_RNA) where: Base-Base interactions energy: -149.825 where: short stacking energy: -60.940 Base-Backbone interact. energy: -0.006 local terms energy: -75.080218 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -219.184195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.184195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.223454 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -60.571 Base-Backbone interact. energy: 0.444 local terms energy: -70.758094 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -198.179808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.179808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.179808 (E_RNA) where: Base-Base interactions energy: -136.628 where: short stacking energy: -56.322 Base-Backbone interact. energy: 0.026 local terms energy: -61.577919 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -197.603491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.668136 (E_RNA) where: Base-Base interactions energy: -128.000 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.016 local terms energy: -69.652035 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -145.022137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.022137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022137 (E_RNA) where: Base-Base interactions energy: -80.527 where: short stacking energy: -38.010 Base-Backbone interact. energy: -0.030 local terms energy: -64.465718 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -137.464120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.464120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.853936 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -34.125 Base-Backbone interact. energy: 1.525 local terms energy: -65.526072 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -137.862713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.862713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.971511 (E_RNA) where: Base-Base interactions energy: -75.990 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.566 local terms energy: -62.416182 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -99.410191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.410191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.279321 (E_RNA) where: Base-Base interactions energy: -57.968 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.081 local terms energy: -47.230266 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -227.637895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.637895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.745420 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.436 local terms energy: -77.950105 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -230.512328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.512328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.519513 (E_RNA) where: Base-Base interactions energy: -153.915 where: short stacking energy: -62.770 Base-Backbone interact. energy: -0.202 local terms energy: -76.402878 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -215.410948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.410948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.495058 (E_RNA) where: Base-Base interactions energy: -147.197 where: short stacking energy: -52.216 Base-Backbone interact. energy: -0.188 local terms energy: -68.109841 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -223.270065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.270065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.564966 (E_RNA) where: Base-Base interactions energy: -156.815 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.124 local terms energy: -66.625921 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -207.523109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.523109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524947 (E_RNA) where: Base-Base interactions energy: -135.287 where: short stacking energy: -54.646 Base-Backbone interact. energy: -0.003 local terms energy: -72.234734 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -212.508526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.508526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.822768 (E_RNA) where: Base-Base interactions energy: -146.117 where: short stacking energy: -56.793 Base-Backbone interact. energy: -0.197 local terms energy: -66.508652 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -144.199968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.199968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.604852 (E_RNA) where: Base-Base interactions energy: -81.593 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.031 local terms energy: -62.980627 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -137.909600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.909600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.966426 (E_RNA) where: Base-Base interactions energy: -81.233 where: short stacking energy: -34.201 Base-Backbone interact. energy: -0.524 local terms energy: -56.210005 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -138.638290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.638290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.844696 (E_RNA) where: Base-Base interactions energy: -83.991 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.257 local terms energy: -54.597043 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -3.775 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -109.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.999426 (E_RNA) where: Base-Base interactions energy: -58.423 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.041 local terms energy: -53.535703 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: 1.472 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -225.800671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.800671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.849368 (E_RNA) where: Base-Base interactions energy: -148.358 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.032 local terms energy: -77.458628 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -223.942913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.942913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031099 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -67.619 Base-Backbone interact. energy: 0.831 local terms energy: -71.715513 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -222.094150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120840 (E_RNA) where: Base-Base interactions energy: -157.291 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.133 local terms energy: -64.696519 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -213.570259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.570259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007153 (E_RNA) where: Base-Base interactions energy: -148.664 where: short stacking energy: -61.771 Base-Backbone interact. energy: 2.030 local terms energy: -67.372989 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -214.264580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.264580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.266065 (E_RNA) where: Base-Base interactions energy: -144.386 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.002 local terms energy: -69.878473 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -191.802721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.802721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.101663 (E_RNA) where: Base-Base interactions energy: -126.346 where: short stacking energy: -51.418 Base-Backbone interact. energy: -0.095 local terms energy: -65.660594 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -145.503321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.503321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503321 (E_RNA) where: Base-Base interactions energy: -93.143 where: short stacking energy: -37.555 Base-Backbone interact. energy: 0.582 local terms energy: -52.942382 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -140.042187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.042187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.073292 (E_RNA) where: Base-Base interactions energy: -82.108 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.125 local terms energy: -57.840746 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -135.571617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.571617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.690970 (E_RNA) where: Base-Base interactions energy: -74.284 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.022 local terms energy: -61.385145 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -133.091752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.091752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.192852 (E_RNA) where: Base-Base interactions energy: -79.807 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.262 local terms energy: -53.123584 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -220.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.985141 (E_RNA) where: Base-Base interactions energy: -151.103 where: short stacking energy: -58.409 Base-Backbone interact. energy: -0.009 local terms energy: -69.872719 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -213.025796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.025796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.025796 (E_RNA) where: Base-Base interactions energy: -138.332 where: short stacking energy: -54.603 Base-Backbone interact. energy: 0.451 local terms energy: -75.144735 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -214.910597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.910597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.924470 (E_RNA) where: Base-Base interactions energy: -143.473 where: short stacking energy: -56.767 Base-Backbone interact. energy: 0.233 local terms energy: -71.683589 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -222.149769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.149769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.261869 (E_RNA) where: Base-Base interactions energy: -142.836 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.127 local terms energy: -79.299310 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -204.839251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.839251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.899043 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.002 local terms energy: -77.152190 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -149.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.946949 (E_RNA) where: Base-Base interactions energy: -92.403 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.026 local terms energy: -57.517984 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -180.666927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.666927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.773674 (E_RNA) where: Base-Base interactions energy: -116.866 where: short stacking energy: -45.625 Base-Backbone interact. energy: -0.734 local terms energy: -63.173944 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -137.644438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.644438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.831861 (E_RNA) where: Base-Base interactions energy: -78.604 where: short stacking energy: -33.868 Base-Backbone interact. energy: -0.531 local terms energy: -58.696683 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -139.287887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.287887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.378024 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -35.379 Base-Backbone interact. energy: -1.030 local terms energy: -58.166007 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -134.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.865495 (E_RNA) where: Base-Base interactions energy: -91.215 where: short stacking energy: -35.264 Base-Backbone interact. energy: 0.579 local terms energy: -44.229577 where: bonds (distance) C4'-P energy: -7.343 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -233.776584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.776584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.786053 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.002 local terms energy: -76.287062 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -223.976185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.976185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039624 (E_RNA) where: Base-Base interactions energy: -149.988 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.412 local terms energy: -73.639416 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -222.331547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332914 (E_RNA) where: Base-Base interactions energy: -150.794 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.092 local terms energy: -71.446712 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -202.823995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.823995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.937436 (E_RNA) where: Base-Base interactions energy: -135.970 where: short stacking energy: -54.574 Base-Backbone interact. energy: -0.508 local terms energy: -66.459897 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -204.201991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.201991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.285715 (E_RNA) where: Base-Base interactions energy: -137.356 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.198 local terms energy: -66.731905 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -160.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.912196 (E_RNA) where: Base-Base interactions energy: -101.180 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.093 local terms energy: -59.639726 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -6.845 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.200000 Total energy: -167.775537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.393757 (E_RNA) where: Base-Base interactions energy: -99.772 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.057 local terms energy: -68.564588 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -149.981709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.981709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.031557 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.124 local terms energy: -63.316316 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -134.761250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.761250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.827690 (E_RNA) where: Base-Base interactions energy: -88.410 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.036 local terms energy: -46.381884 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -2.318 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -127.957920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.957920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.974237 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.067 local terms energy: -44.104708 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -230.782414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.834885 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -65.890 Base-Backbone interact. energy: 0.738 local terms energy: -76.744865 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -226.699207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.699207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.892312 (E_RNA) where: Base-Base interactions energy: -149.116 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.002 local terms energy: -77.774162 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -221.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083134 (E_RNA) where: Base-Base interactions energy: -146.809 where: short stacking energy: -62.930 Base-Backbone interact. energy: -0.491 local terms energy: -73.782619 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -216.280443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.280443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.280443 (E_RNA) where: Base-Base interactions energy: -143.853 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.007 local terms energy: -72.420370 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -196.286797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.286797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.286797 (E_RNA) where: Base-Base interactions energy: -128.684 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.389 local terms energy: -67.213970 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -13.817 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -170.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.585849 (E_RNA) where: Base-Base interactions energy: -107.189 where: short stacking energy: -49.280 Base-Backbone interact. energy: -0.370 local terms energy: -63.026833 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -191.623767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.623767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.729600 (E_RNA) where: Base-Base interactions energy: -123.348 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.184 local terms energy: -68.198167 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -158.724269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.724269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.743322 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.296 local terms energy: -60.034758 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -159.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.192613 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.092 local terms energy: -69.192440 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -135.022960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.022960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.134679 (E_RNA) where: Base-Base interactions energy: -80.138 where: short stacking energy: -35.287 Base-Backbone interact. energy: -0.224 local terms energy: -54.772217 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -232.990842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.990842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.035900 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.221 local terms energy: -68.403446 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -228.602563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.602563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.786451 (E_RNA) where: Base-Base interactions energy: -155.353 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.663 local terms energy: -72.770629 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -223.764566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.764566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.865993 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.756 local terms energy: -77.531682 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -216.365544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.465558 (E_RNA) where: Base-Base interactions energy: -141.288 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.003 local terms energy: -75.174201 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -155.636928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.636928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.636928 (E_RNA) where: Base-Base interactions energy: -88.504 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.556 local terms energy: -66.577248 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: -0.000 (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: 314 Temperature: 1.150000 Total energy: -211.890130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.890130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.279134 (E_RNA) where: Base-Base interactions energy: -146.509 where: short stacking energy: -59.183 Base-Backbone interact. energy: -0.009 local terms energy: -65.761388 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -203.075931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.075931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.311629 (E_RNA) where: Base-Base interactions energy: -136.276 where: short stacking energy: -61.285 Base-Backbone interact. energy: 0.837 local terms energy: -67.872810 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -142.317011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.317011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.666832 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -35.370 Base-Backbone interact. energy: -0.159 local terms energy: -61.068606 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -135.440148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.440148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.561733 (E_RNA) where: Base-Base interactions energy: -82.182 where: short stacking energy: -34.264 Base-Backbone interact. energy: -0.332 local terms energy: -53.048123 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -137.661570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.688414 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.119 local terms energy: -62.334354 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -230.592005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.592005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.633523 (E_RNA) where: Base-Base interactions energy: -151.442 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.009 local terms energy: -79.182678 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -224.264201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.264201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.275034 (E_RNA) where: Base-Base interactions energy: -156.848 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.044 local terms energy: -67.382450 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -221.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.263320 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.763 local terms energy: -70.606704 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -184.184177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.184177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.213774 (E_RNA) where: Base-Base interactions energy: -118.884 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.199 local terms energy: -65.130409 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -202.815170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.815170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.106665 (E_RNA) where: Base-Base interactions energy: -134.960 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.047 local terms energy: -68.099942 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -201.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.772785 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.002 local terms energy: -77.374361 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -199.431067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.431067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600236 (E_RNA) where: Base-Base interactions energy: -122.096 where: short stacking energy: -53.379 Base-Backbone interact. energy: -1.139 local terms energy: -76.365815 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -137.950229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.950229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.140501 (E_RNA) where: Base-Base interactions energy: -77.092 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.403 local terms energy: -60.645128 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -144.570021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.570021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.710787 (E_RNA) where: Base-Base interactions energy: -84.013 where: short stacking energy: -40.450 Base-Backbone interact. energy: 1.820 local terms energy: -62.518310 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -140.162430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.162430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.481596 (E_RNA) where: Base-Base interactions energy: -87.450 where: short stacking energy: -43.028 Base-Backbone interact. energy: 2.723 local terms energy: -55.754869 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -232.806192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.806192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.806695 (E_RNA) where: Base-Base interactions energy: -157.136 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.005 local terms energy: -75.665160 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -232.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.631745 (E_RNA) where: Base-Base interactions energy: -151.474 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.017 local terms energy: -81.140916 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -225.185680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.185680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.221111 (E_RNA) where: Base-Base interactions energy: -156.947 where: short stacking energy: -60.485 Base-Backbone interact. energy: 2.055 local terms energy: -70.328579 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -198.925557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.925557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.952513 (E_RNA) where: Base-Base interactions energy: -124.311 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.607 local terms energy: -74.034467 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -217.518772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.518772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.597094 (E_RNA) where: Base-Base interactions energy: -144.290 where: short stacking energy: -54.538 Base-Backbone interact. energy: -0.587 local terms energy: -72.719782 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -185.210962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.210962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.350943 (E_RNA) where: Base-Base interactions energy: -117.810 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.069 local terms energy: -67.471537 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -195.234283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.234283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.423795 (E_RNA) where: Base-Base interactions energy: -122.150 where: short stacking energy: -54.865 Base-Backbone interact. energy: -0.005 local terms energy: -73.268738 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -139.883670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.883670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.907679 (E_RNA) where: Base-Base interactions energy: -77.309 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.191 local terms energy: -62.407882 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -135.553824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.553824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.881534 (E_RNA) where: Base-Base interactions energy: -75.376 where: short stacking energy: -33.962 Base-Backbone interact. energy: -0.351 local terms energy: -60.154248 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -137.804713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.804713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.134634 (E_RNA) where: Base-Base interactions energy: -78.672 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.505 local terms energy: -58.957944 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -229.619440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.619440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.644576 (E_RNA) where: Base-Base interactions energy: -155.751 where: short stacking energy: -63.959 Base-Backbone interact. energy: 0.829 local terms energy: -74.723371 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -229.519390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.883639 (E_RNA) where: Base-Base interactions energy: -150.165 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.652 local terms energy: -79.066921 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -216.114401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.114401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128653 (E_RNA) where: Base-Base interactions energy: -140.450 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.383 local terms energy: -75.295123 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -217.801098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.801098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.950047 (E_RNA) where: Base-Base interactions energy: -141.600 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.004 local terms energy: -76.346067 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -188.960836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.960836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.562020 (E_RNA) where: Base-Base interactions energy: -113.901 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.194 local terms energy: -75.466966 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -196.374966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.607848 (E_RNA) where: Base-Base interactions energy: -125.458 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.059 local terms energy: -71.090809 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -142.851628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.851628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.960495 (E_RNA) where: Base-Base interactions energy: -86.920 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.458 local terms energy: -55.582248 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -132.957688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.052585 (E_RNA) where: Base-Base interactions energy: -85.449 where: short stacking energy: -31.754 Base-Backbone interact. energy: -0.915 local terms energy: -46.689150 where: bonds (distance) C4'-P energy: -8.939 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -139.124396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.306785 (E_RNA) where: Base-Base interactions energy: -82.600 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.799 local terms energy: -55.907084 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -133.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.441927 (E_RNA) where: Base-Base interactions energy: -79.863 where: short stacking energy: -32.790 Base-Backbone interact. energy: 0.040 local terms energy: -53.618909 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -234.327708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.327708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369731 (E_RNA) where: Base-Base interactions energy: -162.037 where: short stacking energy: -64.285 Base-Backbone interact. energy: -0.102 local terms energy: -72.231337 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -231.927861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.927861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.968005 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -60.576 Base-Backbone interact. energy: -0.174 local terms energy: -71.411138 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -222.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864780 (E_RNA) where: Base-Base interactions energy: -144.754 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.017 local terms energy: -78.093388 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -218.163771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.163771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.179546 (E_RNA) where: Base-Base interactions energy: -137.835 where: short stacking energy: -53.628 Base-Backbone interact. energy: -0.005 local terms energy: -80.339264 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -209.174297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.174297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.283796 (E_RNA) where: Base-Base interactions energy: -146.262 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.181 local terms energy: -62.840202 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -185.912668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.912668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.927280 (E_RNA) where: Base-Base interactions energy: -116.359 where: short stacking energy: -46.305 Base-Backbone interact. energy: 0.084 local terms energy: -69.652627 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -144.840475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.840475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.013718 (E_RNA) where: Base-Base interactions energy: -90.492 where: short stacking energy: -42.940 Base-Backbone interact. energy: 1.723 local terms energy: -56.245207 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -143.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310351 (E_RNA) where: Base-Base interactions energy: -77.356 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.153 local terms energy: -65.801451 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.300000 Total energy: -132.733812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.733812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.923599 (E_RNA) where: Base-Base interactions energy: -80.674 where: short stacking energy: -31.042 Base-Backbone interact. energy: -0.466 local terms energy: -51.784039 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -143.589866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.589866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.212732 (E_RNA) where: Base-Base interactions energy: -85.614 where: short stacking energy: -36.024 Base-Backbone interact. energy: 0.522 local terms energy: -59.120323 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -225.104727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.104727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.195251 (E_RNA) where: Base-Base interactions energy: -158.035 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.225 local terms energy: -66.935487 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -221.316991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.316991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.561035 (E_RNA) where: Base-Base interactions energy: -140.979 where: short stacking energy: -63.211 Base-Backbone interact. energy: -0.819 local terms energy: -79.763361 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -221.888597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.888597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000233 (E_RNA) where: Base-Base interactions energy: -146.890 where: short stacking energy: -63.348 Base-Backbone interact. energy: 0.170 local terms energy: -75.279945 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -222.112064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.152639 (E_RNA) where: Base-Base interactions energy: -144.140 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.749 local terms energy: -77.264261 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -197.740219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.740219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.740219 (E_RNA) where: Base-Base interactions energy: -130.623 where: short stacking energy: -62.409 Base-Backbone interact. energy: -0.957 local terms energy: -66.160553 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -149.056554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.056554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.159591 (E_RNA) where: Base-Base interactions energy: -84.756 where: short stacking energy: -37.270 Base-Backbone interact. energy: -1.172 local terms energy: -63.230720 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -189.512110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.512110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.794045 (E_RNA) where: Base-Base interactions energy: -125.150 where: short stacking energy: -59.658 Base-Backbone interact. energy: 1.601 local terms energy: -66.244851 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -137.685592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.685592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.727944 (E_RNA) where: Base-Base interactions energy: -78.322 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.278 local terms energy: -59.128236 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -156.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.639663 (E_RNA) where: Base-Base interactions energy: -94.648 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.730 local terms energy: -61.261929 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -130.183041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.183041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.295294 (E_RNA) where: Base-Base interactions energy: -77.358 where: short stacking energy: -35.758 Base-Backbone interact. energy: -0.406 local terms energy: -52.531685 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -236.970941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.970941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.986324 (E_RNA) where: Base-Base interactions energy: -164.515 where: short stacking energy: -65.154 Base-Backbone interact. energy: -0.477 local terms energy: -71.994608 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -231.254584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.254584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.292094 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.010 local terms energy: -77.704473 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -220.493018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.493018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.649501 (E_RNA) where: Base-Base interactions energy: -155.021 where: short stacking energy: -60.497 Base-Backbone interact. energy: 1.269 local terms energy: -66.897644 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -206.777713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.777713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.815235 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.822 local terms energy: -75.790320 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -194.089149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.089149 (E_RNA) where: Base-Base interactions energy: -125.387 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.308 local terms energy: -68.394272 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -14.805 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.150000 Total energy: -148.678041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.678041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.947012 (E_RNA) where: Base-Base interactions energy: -86.450 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.202 local terms energy: -62.294554 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -155.678249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.073928 (E_RNA) where: Base-Base interactions energy: -99.419 where: short stacking energy: -49.054 Base-Backbone interact. energy: 0.269 local terms energy: -56.923766 where: bonds (distance) C4'-P energy: -9.787 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -193.894245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.894245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.933896 (E_RNA) where: Base-Base interactions energy: -125.914 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.075 local terms energy: -67.945769 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -132.859211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.859211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.964965 (E_RNA) where: Base-Base interactions energy: -75.212 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.464 local terms energy: -57.288480 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -144.617973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.617973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.630411 (E_RNA) where: Base-Base interactions energy: -87.908 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.070 local terms energy: -56.652998 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -9.609 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -239.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576523 (E_RNA) where: Base-Base interactions energy: -171.893 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.030 local terms energy: -67.653211 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -226.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.868510 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -55.547 Base-Backbone interact. energy: 0.745 local terms energy: -76.975742 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -228.132005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.132005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.300756 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -60.398 Base-Backbone interact. energy: 0.251 local terms energy: -76.432463 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -200.182226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.182226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.220814 (E_RNA) where: Base-Base interactions energy: -128.470 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.201 local terms energy: -71.549438 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -209.422593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.422593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.431025 (E_RNA) where: Base-Base interactions energy: -141.193 where: short stacking energy: -59.849 Base-Backbone interact. energy: 0.368 local terms energy: -68.605609 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -183.673397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.673397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.684568 (E_RNA) where: Base-Base interactions energy: -119.625 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.071 local terms energy: -63.988900 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -147.776472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.776472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.976881 (E_RNA) where: Base-Base interactions energy: -94.048 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.033 local terms energy: -53.895597 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -149.340811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.340811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.347092 (E_RNA) where: Base-Base interactions energy: -88.410 where: short stacking energy: -42.429 Base-Backbone interact. energy: -0.334 local terms energy: -60.602785 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -181.869748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.869748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.068842 (E_RNA) where: Base-Base interactions energy: -110.981 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.190 local terms energy: -70.897533 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -137.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.480629 (E_RNA) where: Base-Base interactions energy: -89.246 where: short stacking energy: -36.525 Base-Backbone interact. energy: 0.769 local terms energy: -49.003587 where: bonds (distance) C4'-P energy: -3.703 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -229.985654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.985654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.991144 (E_RNA) where: Base-Base interactions energy: -152.114 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.054 local terms energy: -77.823387 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -226.795042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.795042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.802671 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -60.497 Base-Backbone interact. energy: -0.120 local terms energy: -63.415894 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -210.011121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.011121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.085352 (E_RNA) where: Base-Base interactions energy: -146.992 where: short stacking energy: -55.623 Base-Backbone interact. energy: -0.130 local terms energy: -62.963748 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -210.036729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.036729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.200236 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.220 local terms energy: -68.427746 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -205.533851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.533851 (E_RNA) where: Base-Base interactions energy: -139.111 where: short stacking energy: -50.102 Base-Backbone interact. energy: 0.136 local terms energy: -66.558742 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -195.272988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.272988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.321961 (E_RNA) where: Base-Base interactions energy: -134.861 where: short stacking energy: -54.502 Base-Backbone interact. energy: -0.011 local terms energy: -60.450015 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -157.497555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.497555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.497555 (E_RNA) where: Base-Base interactions energy: -93.034 where: short stacking energy: -48.846 Base-Backbone interact. energy: -0.128 local terms energy: -64.335662 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -152.339265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.414771 (E_RNA) where: Base-Base interactions energy: -92.613 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.078 local terms energy: -59.724145 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -161.196286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.196286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.567244 (E_RNA) where: Base-Base interactions energy: -92.663 where: short stacking energy: -49.741 Base-Backbone interact. energy: -0.016 local terms energy: -68.887751 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -146.422992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.422992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512306 (E_RNA) where: Base-Base interactions energy: -88.683 where: short stacking energy: -36.147 Base-Backbone interact. energy: -0.053 local terms energy: -57.775849 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -235.043088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.043088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043088 (E_RNA) where: Base-Base interactions energy: -158.367 where: short stacking energy: -70.025 Base-Backbone interact. energy: 0.322 local terms energy: -76.998876 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -228.093693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.093693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.145788 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.007 local terms energy: -73.726640 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -219.543796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.543796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.543796 (E_RNA) where: Base-Base interactions energy: -148.269 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.295 local terms energy: -70.979911 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.050000 Total energy: -214.623388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646845 (E_RNA) where: Base-Base interactions energy: -142.650 where: short stacking energy: -60.510 Base-Backbone interact. energy: -0.054 local terms energy: -71.942253 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -206.880607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.880607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.889478 (E_RNA) where: Base-Base interactions energy: -133.736 where: short stacking energy: -48.482 Base-Backbone interact. energy: 1.556 local terms energy: -74.708863 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -151.955847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.955847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.989351 (E_RNA) where: Base-Base interactions energy: -101.302 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.822 local terms energy: -49.865316 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -177.907631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.907631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.085717 (E_RNA) where: Base-Base interactions energy: -110.814 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.067 local terms energy: -67.204791 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -160.959665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.959665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.970596 (E_RNA) where: Base-Base interactions energy: -98.766 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.761 local terms energy: -61.444416 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -140.967698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.967698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.554741 (E_RNA) where: Base-Base interactions energy: -81.509 where: short stacking energy: -46.113 Base-Backbone interact. energy: -0.349 local terms energy: -59.697016 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -130.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.650819 (E_RNA) where: Base-Base interactions energy: -82.261 where: short stacking energy: -41.871 Base-Backbone interact. energy: 0.075 local terms energy: -48.464435 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 0.900000 Total energy: -237.773203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.773203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.777908 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.009 local terms energy: -78.933478 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -226.973862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.973862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049307 (E_RNA) where: Base-Base interactions energy: -153.372 where: short stacking energy: -57.543 Base-Backbone interact. energy: -0.258 local terms energy: -73.419865 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -232.966289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.966289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.179902 (E_RNA) where: Base-Base interactions energy: -154.501 where: short stacking energy: -65.438 Base-Backbone interact. energy: 0.096 local terms energy: -78.775037 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -209.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.139524 (E_RNA) where: Base-Base interactions energy: -133.066 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.911 local terms energy: -75.161925 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -155.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.434633 (E_RNA) where: Base-Base interactions energy: -88.914 where: short stacking energy: -39.270 Base-Backbone interact. energy: -0.020 local terms energy: -66.500091 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -198.103400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.103400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.187977 (E_RNA) where: Base-Base interactions energy: -129.434 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.057 local terms energy: -68.697130 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -162.305033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.305033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.403976 (E_RNA) where: Base-Base interactions energy: -98.763 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.097 local terms energy: -63.543611 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -166.191629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.191629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.335965 (E_RNA) where: Base-Base interactions energy: -98.640 where: short stacking energy: -52.667 Base-Backbone interact. energy: -0.025 local terms energy: -67.671231 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -153.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.915959 (E_RNA) where: Base-Base interactions energy: -82.708 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.425 local terms energy: -70.783735 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -132.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.873137 (E_RNA) where: Base-Base interactions energy: -81.725 where: short stacking energy: -26.797 Base-Backbone interact. energy: -0.139 local terms energy: -51.008915 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.813218 (E_RNA) where: Base-Base interactions energy: -151.696 where: short stacking energy: -64.439 Base-Backbone interact. energy: 1.556 local terms energy: -76.673882 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -229.539069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.539069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.559387 (E_RNA) where: Base-Base interactions energy: -160.627 where: short stacking energy: -59.850 Base-Backbone interact. energy: -0.059 local terms energy: -68.873103 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -222.276349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.276349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.276349 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.111 local terms energy: -71.647138 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -217.905645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.905645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.905645 (E_RNA) where: Base-Base interactions energy: -143.571 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.090 local terms energy: -74.244508 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -196.192118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.192118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.192118 (E_RNA) where: Base-Base interactions energy: -129.867 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.136 local terms energy: -66.188966 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.150000 Total energy: -195.429090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.429090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.616072 (E_RNA) where: Base-Base interactions energy: -121.297 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.002 local terms energy: -74.317548 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -146.763301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.763301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.888917 (E_RNA) where: Base-Base interactions energy: -86.907 where: short stacking energy: -36.710 Base-Backbone interact. energy: -0.435 local terms energy: -59.547307 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -153.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.602377 (E_RNA) where: Base-Base interactions energy: -86.203 where: short stacking energy: -37.567 Base-Backbone interact. energy: -0.148 local terms energy: -67.251803 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -10.201 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -147.903559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.903559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.944985 (E_RNA) where: Base-Base interactions energy: -105.308 where: short stacking energy: -36.864 Base-Backbone interact. energy: -0.644 local terms energy: -41.993010 where: bonds (distance) C4'-P energy: -8.027 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -137.330930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.330930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.371152 (E_RNA) where: Base-Base interactions energy: -81.628 where: short stacking energy: -32.830 Base-Backbone interact. energy: -0.099 local terms energy: -55.644356 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -233.367347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.367347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.367983 (E_RNA) where: Base-Base interactions energy: -155.458 where: short stacking energy: -60.673 Base-Backbone interact. energy: 0.369 local terms energy: -78.279677 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -222.199947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.199947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.234832 (E_RNA) where: Base-Base interactions energy: -145.758 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.029 local terms energy: -76.447681 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -223.749059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.749059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.992178 (E_RNA) where: Base-Base interactions energy: -149.694 where: short stacking energy: -64.029 Base-Backbone interact. energy: -0.257 local terms energy: -74.041780 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -215.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772478 (E_RNA) where: Base-Base interactions energy: -146.205 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.085 local terms energy: -69.482322 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -198.219665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.244792 (E_RNA) where: Base-Base interactions energy: -130.045 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.130 local terms energy: -68.070405 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -152.311776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.311776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.474234 (E_RNA) where: Base-Base interactions energy: -88.308 where: short stacking energy: -45.294 Base-Backbone interact. energy: -1.187 local terms energy: -62.979477 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -149.545484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.545484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.701237 (E_RNA) where: Base-Base interactions energy: -98.388 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.212 local terms energy: -51.101246 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -148.995111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.995111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.059013 (E_RNA) where: Base-Base interactions energy: -87.094 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.108 local terms energy: -61.857336 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -131.784634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.784634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.810088 (E_RNA) where: Base-Base interactions energy: -73.115 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.198 local terms energy: -58.497522 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -136.680116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.680116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.736576 (E_RNA) where: Base-Base interactions energy: -81.693 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.046 local terms energy: -54.996919 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -236.636507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.636507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.645254 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.067 local terms energy: -83.821315 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -224.449552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.461444 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -67.825 Base-Backbone interact. energy: 0.299 local terms energy: -72.952101 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -230.289471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.289471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.309728 (E_RNA) where: Base-Base interactions energy: -154.071 where: short stacking energy: -64.663 Base-Backbone interact. energy: -0.273 local terms energy: -75.966305 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -214.303998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.303998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.303998 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -61.802 Base-Backbone interact. energy: -0.001 local terms energy: -68.736467 where: bonds (distance) C4'-P energy: -8.922 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: -0.000 (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: 327 Temperature: 1.100000 Total energy: -211.928046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.928046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.928046 (E_RNA) where: Base-Base interactions energy: -139.309 where: short stacking energy: -60.448 Base-Backbone interact. energy: -0.070 local terms energy: -72.548763 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.150000 Total energy: -159.825062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.825062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.023883 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.266 local terms energy: -66.491181 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -153.628643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.628643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.880874 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.146 local terms energy: -61.245585 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -146.572935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.572935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.680426 (E_RNA) where: Base-Base interactions energy: -91.356 where: short stacking energy: -43.277 Base-Backbone interact. energy: -0.661 local terms energy: -54.663717 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: 1.215 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -157.997956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.997956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.201025 (E_RNA) where: Base-Base interactions energy: -111.321 where: short stacking energy: -48.444 Base-Backbone interact. energy: -0.188 local terms energy: -46.691850 where: bonds (distance) C4'-P energy: -4.018 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -135.411117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.704073 (E_RNA) where: Base-Base interactions energy: -79.085 where: short stacking energy: -30.032 Base-Backbone interact. energy: 1.242 local terms energy: -57.861204 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -223.318708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.318708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.327453 (E_RNA) where: Base-Base interactions energy: -148.203 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.288 local terms energy: -74.836951 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -226.858264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.858264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.858264 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -61.513 Base-Backbone interact. energy: -0.290 local terms energy: -78.459213 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -218.292615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.292615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.377773 (E_RNA) where: Base-Base interactions energy: -150.464 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.585 local terms energy: -67.328719 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -215.828202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.828202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970727 (E_RNA) where: Base-Base interactions energy: -146.825 where: short stacking energy: -57.175 Base-Backbone interact. energy: 0.644 local terms energy: -69.789719 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -206.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.466841 (E_RNA) where: Base-Base interactions energy: -142.817 where: short stacking energy: -47.922 Base-Backbone interact. energy: 1.929 local terms energy: -65.578725 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -183.678180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.678180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.924750 (E_RNA) where: Base-Base interactions energy: -114.193 where: short stacking energy: -51.653 Base-Backbone interact. energy: -0.027 local terms energy: -69.705026 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -144.506231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.506231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.528421 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -42.377 Base-Backbone interact. energy: -0.532 local terms energy: -57.954791 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -153.121122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.121122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.357595 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.005 local terms energy: -70.207004 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -140.361570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.361570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.618530 (E_RNA) where: Base-Base interactions energy: -87.860 where: short stacking energy: -41.480 Base-Backbone interact. energy: -0.022 local terms energy: -52.736789 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -127.910187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.910187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.910187 (E_RNA) where: Base-Base interactions energy: -77.521 where: short stacking energy: -37.054 Base-Backbone interact. energy: 4.112 local terms energy: -54.501049 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -9.568 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -232.486285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.486285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.611591 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -72.094 Base-Backbone interact. energy: 1.177 local terms energy: -80.217521 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -228.037556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.037556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.043228 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -46.964 Base-Backbone interact. energy: -0.295 local terms energy: -69.933363 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -227.055521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.055521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.074712 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -62.410 Base-Backbone interact. energy: 1.853 local terms energy: -79.778981 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -223.762891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.762891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.825989 (E_RNA) where: Base-Base interactions energy: -146.825 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.154 local terms energy: -76.847007 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -204.104028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.104028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.317012 (E_RNA) where: Base-Base interactions energy: -126.248 where: short stacking energy: -50.980 Base-Backbone interact. energy: 1.299 local terms energy: -79.368387 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -188.101030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.101030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.609028 (E_RNA) where: Base-Base interactions energy: -115.648 where: short stacking energy: -44.020 Base-Backbone interact. energy: -0.364 local terms energy: -72.596587 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -144.033944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.033944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.033944 (E_RNA) where: Base-Base interactions energy: -74.213 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.790 local terms energy: -69.030372 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -145.255477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.255477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.730716 (E_RNA) where: Base-Base interactions energy: -88.552 where: short stacking energy: -49.425 Base-Backbone interact. energy: -0.090 local terms energy: -57.088571 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -145.270681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.270681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.633099 (E_RNA) where: Base-Base interactions energy: -89.309 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.145 local terms energy: -56.179314 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -137.094299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.094299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.112929 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -31.072 Base-Backbone interact. energy: 0.482 local terms energy: -61.066620 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -231.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.292310 (E_RNA) where: Base-Base interactions energy: -159.102 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.920 local terms energy: -71.270266 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -230.703691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.703691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.753921 (E_RNA) where: Base-Base interactions energy: -153.521 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.003 local terms energy: -77.230040 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -226.902177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.072949 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.284 local terms energy: -72.978634 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -214.002047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.117557 (E_RNA) where: Base-Base interactions energy: -147.789 where: short stacking energy: -59.852 Base-Backbone interact. energy: -0.152 local terms energy: -66.176475 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -208.124603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.124603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.172760 (E_RNA) where: Base-Base interactions energy: -149.211 where: short stacking energy: -53.179 Base-Backbone interact. energy: -1.208 local terms energy: -57.753190 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -161.630114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.630114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.778474 (E_RNA) where: Base-Base interactions energy: -96.898 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.242 local terms energy: -64.638538 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -146.189483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.189483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.346627 (E_RNA) where: Base-Base interactions energy: -87.485 where: short stacking energy: -37.550 Base-Backbone interact. energy: -0.031 local terms energy: -58.830952 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -135.186391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.186391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.186391 (E_RNA) where: Base-Base interactions energy: -83.950 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.121 local terms energy: -51.115432 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -9.127 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -145.862853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.862853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.975567 (E_RNA) where: Base-Base interactions energy: -93.654 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.013 local terms energy: -52.307859 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -144.412217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.412217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.412217 (E_RNA) where: Base-Base interactions energy: -82.021 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.071 local terms energy: -62.319688 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -231.927616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.927616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.044062 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.858 local terms energy: -77.871504 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -222.885554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.885554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937397 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -58.060 Base-Backbone interact. energy: -0.000 local terms energy: -78.400914 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -218.147446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.147446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.147446 (E_RNA) where: Base-Base interactions energy: -149.622 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.157 local terms energy: -68.367682 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -203.532499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.532499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.585878 (E_RNA) where: Base-Base interactions energy: -139.602 where: short stacking energy: -55.603 Base-Backbone interact. energy: -0.202 local terms energy: -63.781793 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -206.657062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.657062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.657062 (E_RNA) where: Base-Base interactions energy: -141.616 where: short stacking energy: -51.651 Base-Backbone interact. energy: -0.478 local terms energy: -64.563774 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.150000 Total energy: -155.009056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.009056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.093972 (E_RNA) where: Base-Base interactions energy: -95.146 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.062 local terms energy: -59.885991 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -162.077273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.077273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.145279 (E_RNA) where: Base-Base interactions energy: -100.375 where: short stacking energy: -45.450 Base-Backbone interact. energy: -0.021 local terms energy: -61.749728 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -141.218285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.218285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.256034 (E_RNA) where: Base-Base interactions energy: -79.599 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.187 local terms energy: -62.469842 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -128.811539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.811539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958776 (E_RNA) where: Base-Base interactions energy: -72.549 where: short stacking energy: -34.750 Base-Backbone interact. energy: -0.512 local terms energy: -55.897415 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -137.640380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.640380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.654211 (E_RNA) where: Base-Base interactions energy: -78.157 where: short stacking energy: -34.662 Base-Backbone interact. energy: -0.204 local terms energy: -59.293333 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -242.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.539029 (E_RNA) where: Base-Base interactions energy: -158.962 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.187 local terms energy: -83.389882 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -226.984814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.051303 (E_RNA) where: Base-Base interactions energy: -148.514 where: short stacking energy: -65.824 Base-Backbone interact. energy: -1.157 local terms energy: -77.380477 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -216.543054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.543054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.543054 (E_RNA) where: Base-Base interactions energy: -144.556 where: short stacking energy: -58.609 Base-Backbone interact. energy: -0.532 local terms energy: -71.455416 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -209.911944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.911944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.979316 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -54.966 Base-Backbone interact. energy: -0.366 local terms energy: -58.908622 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -215.369898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.459338 (E_RNA) where: Base-Base interactions energy: -140.977 where: short stacking energy: -62.185 Base-Backbone interact. energy: -0.350 local terms energy: -74.131951 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -144.683348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.683348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.916744 (E_RNA) where: Base-Base interactions energy: -80.916 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.217 local terms energy: -63.784192 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -153.592341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.592341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.697573 (E_RNA) where: Base-Base interactions energy: -94.143 where: short stacking energy: -47.391 Base-Backbone interact. energy: 1.184 local terms energy: -60.738719 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -161.893535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.944973 (E_RNA) where: Base-Base interactions energy: -93.953 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.014 local terms energy: -67.978017 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -132.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.370655 (E_RNA) where: Base-Base interactions energy: -76.789 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.026 local terms energy: -56.555274 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.729 (S_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: 332 Temperature: 1.350000 Total energy: -128.478425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.478425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.546652 (E_RNA) where: Base-Base interactions energy: -70.625 where: short stacking energy: -34.339 Base-Backbone interact. energy: -1.939 local terms energy: -57.982400 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -229.977729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.977729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.004288 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -60.111 Base-Backbone interact. energy: -0.031 local terms energy: -73.529439 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -235.894737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.894737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.894737 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.459 local terms energy: -75.658678 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -219.147991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.147991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.237511 (E_RNA) where: Base-Base interactions energy: -151.930 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.049 local terms energy: -67.259050 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -220.320352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.320352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.404937 (E_RNA) where: Base-Base interactions energy: -153.616 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.395 local terms energy: -66.393204 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -198.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.734436 (E_RNA) where: Base-Base interactions energy: -130.030 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.022 local terms energy: -68.682166 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -146.603563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.603563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671312 (E_RNA) where: Base-Base interactions energy: -86.489 where: short stacking energy: -34.752 Base-Backbone interact. energy: 0.106 local terms energy: -60.288263 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -164.622012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.622012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.689732 (E_RNA) where: Base-Base interactions energy: -107.477 where: short stacking energy: -35.730 Base-Backbone interact. energy: 0.246 local terms energy: -57.458684 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -137.648473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.648473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.993575 (E_RNA) where: Base-Base interactions energy: -86.675 where: short stacking energy: -33.678 Base-Backbone interact. energy: 0.150 local terms energy: -51.468929 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -7.313 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -134.870405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.870405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.197248 (E_RNA) where: Base-Base interactions energy: -74.902 where: short stacking energy: -39.679 Base-Backbone interact. energy: -0.009 local terms energy: -60.286520 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -144.660575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.660575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.736393 (E_RNA) where: Base-Base interactions energy: -86.558 where: short stacking energy: -41.565 Base-Backbone interact. energy: -0.180 local terms energy: -57.998992 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -240.540443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.540443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.688277 (E_RNA) where: Base-Base interactions energy: -162.090 where: short stacking energy: -67.142 Base-Backbone interact. energy: 1.060 local terms energy: -79.658374 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -220.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.876817 (E_RNA) where: Base-Base interactions energy: -156.104 where: short stacking energy: -53.398 Base-Backbone interact. energy: -0.037 local terms energy: -64.736036 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -229.395017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.395017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.506336 (E_RNA) where: Base-Base interactions energy: -151.840 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.271 local terms energy: -77.395453 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -212.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.106196 (E_RNA) where: Base-Base interactions energy: -141.539 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.122 local terms energy: -71.445082 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -207.327385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.327385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.560719 (E_RNA) where: Base-Base interactions energy: -136.013 where: short stacking energy: -64.339 Base-Backbone interact. energy: 0.679 local terms energy: -72.227314 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -161.324892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.324892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.341481 (E_RNA) where: Base-Base interactions energy: -102.237 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.104 local terms energy: -59.000672 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -154.408140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.408140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418316 (E_RNA) where: Base-Base interactions energy: -89.900 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.169 local terms energy: -64.349263 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -154.266410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.266410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.266410 (E_RNA) where: Base-Base interactions energy: -94.238 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.665 local terms energy: -59.363048 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -144.315919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.315919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.360277 (E_RNA) where: Base-Base interactions energy: -87.570 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.375 local terms energy: -56.414968 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -134.290126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.290126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.334165 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -28.864 Base-Backbone interact. energy: 0.469 local terms energy: -59.646898 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -219.458157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.458157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.560153 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.115 local terms energy: -73.034457 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -228.929973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.929973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.944473 (E_RNA) where: Base-Base interactions energy: -148.282 where: short stacking energy: -62.610 Base-Backbone interact. energy: 0.056 local terms energy: -80.718908 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -217.862160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.862160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.862160 (E_RNA) where: Base-Base interactions energy: -150.277 where: short stacking energy: -53.323 Base-Backbone interact. energy: 0.238 local terms energy: -67.823595 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -200.238372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.238372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.325454 (E_RNA) where: Base-Base interactions energy: -131.055 where: short stacking energy: -60.370 Base-Backbone interact. energy: 2.080 local terms energy: -71.350877 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -193.842600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.842600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.863420 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -52.312 Base-Backbone interact. energy: 0.729 local terms energy: -51.888880 where: bonds (distance) C4'-P energy: -5.560 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -169.419515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.419515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.563733 (E_RNA) where: Base-Base interactions energy: -104.614 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.079 local terms energy: -64.870614 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -146.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.268879 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.233 local terms energy: -60.297109 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -147.629295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.629295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.724706 (E_RNA) where: Base-Base interactions energy: -91.733 where: short stacking energy: -32.833 Base-Backbone interact. energy: -0.095 local terms energy: -55.897230 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -142.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.997554 (E_RNA) where: Base-Base interactions energy: -92.522 where: short stacking energy: -40.005 Base-Backbone interact. energy: 0.297 local terms energy: -50.773389 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -140.272833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.272833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.466622 (E_RNA) where: Base-Base interactions energy: -78.609 where: short stacking energy: -40.990 Base-Backbone interact. energy: 2.938 local terms energy: -64.795107 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -226.164866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.164866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303627 (E_RNA) where: Base-Base interactions energy: -143.991 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.085 local terms energy: -82.227763 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -226.267954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.267954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303897 (E_RNA) where: Base-Base interactions energy: -146.209 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.281 local terms energy: -79.813715 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -212.003029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.003029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.373762 (E_RNA) where: Base-Base interactions energy: -143.605 where: short stacking energy: -55.137 Base-Backbone interact. energy: -0.058 local terms energy: -68.710514 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -215.486954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.602414 (E_RNA) where: Base-Base interactions energy: -144.854 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.001 local terms energy: -70.747682 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -195.223737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.223737 (E_RNA) where: Base-Base interactions energy: -124.406 where: short stacking energy: -42.984 Base-Backbone interact. energy: -0.549 local terms energy: -70.268821 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -176.372713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.460691 (E_RNA) where: Base-Base interactions energy: -119.329 where: short stacking energy: -40.911 Base-Backbone interact. energy: -0.079 local terms energy: -57.052069 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -10.325 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -151.448108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.448108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.467222 (E_RNA) where: Base-Base interactions energy: -93.222 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.213 local terms energy: -58.032717 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -139.073257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.073257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.112421 (E_RNA) where: Base-Base interactions energy: -80.647 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.330 local terms energy: -58.135308 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -125.477948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.477948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.758644 (E_RNA) where: Base-Base interactions energy: -73.931 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.233 local terms energy: -51.594573 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -145.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.993673 (E_RNA) where: Base-Base interactions energy: -89.022 where: short stacking energy: -38.116 Base-Backbone interact. energy: 0.723 local terms energy: -57.695057 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -215.950649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.950649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.053563 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.504 local terms energy: -73.726579 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -223.614266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.614266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.633272 (E_RNA) where: Base-Base interactions energy: -151.385 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.002 local terms energy: -72.245986 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -220.974553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.135870 (E_RNA) where: Base-Base interactions energy: -148.670 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.696 local terms energy: -71.769660 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -193.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511749 (E_RNA) where: Base-Base interactions energy: -121.373 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.097 local terms energy: -72.041374 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -215.412739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.412739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.713486 (E_RNA) where: Base-Base interactions energy: -142.076 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.135 local terms energy: -73.503301 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -189.580796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.790177 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.038 local terms energy: -70.615473 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -159.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.606274 (E_RNA) where: Base-Base interactions energy: -103.630 where: short stacking energy: -48.478 Base-Backbone interact. energy: -0.309 local terms energy: -55.667759 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -140.718609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.718609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.859938 (E_RNA) where: Base-Base interactions energy: -83.345 where: short stacking energy: -35.440 Base-Backbone interact. energy: 1.449 local terms energy: -58.963749 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -119.799515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.799515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.201719 (E_RNA) where: Base-Base interactions energy: -62.089 where: short stacking energy: -35.195 Base-Backbone interact. energy: -0.041 local terms energy: -59.071286 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -135.370995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.370995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.396112 (E_RNA) where: Base-Base interactions energy: -81.784 where: short stacking energy: -42.391 Base-Backbone interact. energy: -0.450 local terms energy: -54.162012 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -227.030513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.231965 (E_RNA) where: Base-Base interactions energy: -146.606 where: short stacking energy: -59.190 Base-Backbone interact. energy: -2.625 local terms energy: -78.000911 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -226.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.760974 (E_RNA) where: Base-Base interactions energy: -153.275 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.001 local terms energy: -73.484532 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -187.676612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.676612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.676612 (E_RNA) where: Base-Base interactions energy: -115.571 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.792 local terms energy: -71.313228 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -208.646987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.646987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.657518 (E_RNA) where: Base-Base interactions energy: -131.477 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.227 local terms energy: -76.954279 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -202.659135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.659135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.686448 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -62.684 Base-Backbone interact. energy: -0.353 local terms energy: -63.892763 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -182.595482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.595482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.595482 (E_RNA) where: Base-Base interactions energy: -120.574 where: short stacking energy: -48.229 Base-Backbone interact. energy: -0.119 local terms energy: -61.902333 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: -0.000 (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: 338 Temperature: 1.200000 Total energy: -145.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.562230 (E_RNA) where: Base-Base interactions energy: -84.335 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.006 local terms energy: -61.221438 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -141.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.902138 (E_RNA) where: Base-Base interactions energy: -85.217 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.050 local terms energy: -56.634852 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -149.998468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.998468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.998468 (E_RNA) where: Base-Base interactions energy: -91.563 where: short stacking energy: -41.217 Base-Backbone interact. energy: -0.577 local terms energy: -57.858254 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: -0.000 (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: 338 Temperature: 1.350000 Total energy: -133.148603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.485588 (E_RNA) where: Base-Base interactions energy: -75.236 where: short stacking energy: -31.718 Base-Backbone interact. energy: -0.093 local terms energy: -58.156163 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -239.333934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.333934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.368349 (E_RNA) where: Base-Base interactions energy: -167.851 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.131 local terms energy: -71.385908 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -201.278639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.278639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483674 (E_RNA) where: Base-Base interactions energy: -131.961 where: short stacking energy: -68.544 Base-Backbone interact. energy: -0.802 local terms energy: -68.720332 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -212.908311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149950 (E_RNA) where: Base-Base interactions energy: -131.680 where: short stacking energy: -58.823 Base-Backbone interact. energy: -0.008 local terms energy: -81.462665 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -200.364873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.364873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.403666 (E_RNA) where: Base-Base interactions energy: -131.863 where: short stacking energy: -59.633 Base-Backbone interact. energy: 0.343 local terms energy: -68.884027 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -183.014500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.014500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.085556 (E_RNA) where: Base-Base interactions energy: -114.629 where: short stacking energy: -52.756 Base-Backbone interact. energy: -0.082 local terms energy: -68.374702 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -192.998652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.998652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.087969 (E_RNA) where: Base-Base interactions energy: -127.507 where: short stacking energy: -52.622 Base-Backbone interact. energy: 0.674 local terms energy: -66.254902 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -152.866452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.866452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.885604 (E_RNA) where: Base-Base interactions energy: -94.361 where: short stacking energy: -52.562 Base-Backbone interact. energy: 1.516 local terms energy: -60.039674 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -168.028534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.028534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.028534 (E_RNA) where: Base-Base interactions energy: -109.341 where: short stacking energy: -54.618 Base-Backbone interact. energy: 4.129 local terms energy: -62.816499 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: -0.000 (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: 339 Temperature: 1.300000 Total energy: -150.510236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.510236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657806 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -42.142 Base-Backbone interact. energy: -0.051 local terms energy: -63.345792 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -134.715849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.715849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.064929 (E_RNA) where: Base-Base interactions energy: -88.334 where: short stacking energy: -29.686 Base-Backbone interact. energy: -0.943 local terms energy: -45.788293 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -231.958852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.958852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.958852 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.340 local terms energy: -75.993750 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -220.650187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.650187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.765870 (E_RNA) where: Base-Base interactions energy: -136.784 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.039 local terms energy: -83.942921 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -214.070253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.180735 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -57.156 Base-Backbone interact. energy: -0.037 local terms energy: -70.397044 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -210.345195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.345195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.656386 (E_RNA) where: Base-Base interactions energy: -129.087 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.015 local terms energy: -81.554033 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -156.329601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.329601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.458180 (E_RNA) where: Base-Base interactions energy: -86.478 where: short stacking energy: -42.954 Base-Backbone interact. energy: -0.160 local terms energy: -69.819363 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -166.967546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.967546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.991178 (E_RNA) where: Base-Base interactions energy: -95.505 where: short stacking energy: -50.735 Base-Backbone interact. energy: -0.469 local terms energy: -71.017786 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -158.826122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.826122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.826208 (E_RNA) where: Base-Base interactions energy: -100.264 where: short stacking energy: -47.314 Base-Backbone interact. energy: -0.167 local terms energy: -58.395372 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.250000 Total energy: -140.889009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.889009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.889899 (E_RNA) where: Base-Base interactions energy: -86.063 where: short stacking energy: -42.615 Base-Backbone interact. energy: 1.364 local terms energy: -56.190569 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -111.989866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.989866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.589389 (E_RNA) where: Base-Base interactions energy: -70.420 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.318 local terms energy: -41.851355 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -119.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.921463 (E_RNA) where: Base-Base interactions energy: -70.412 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.660 local terms energy: -48.849234 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -232.601104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.601104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.601104 (E_RNA) where: Base-Base interactions energy: -159.419 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.002 local terms energy: -73.179920 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -222.973514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.973514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.996416 (E_RNA) where: Base-Base interactions energy: -150.795 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.152 local terms energy: -72.049785 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -217.023683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.023683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.029962 (E_RNA) where: Base-Base interactions energy: -138.449 where: short stacking energy: -68.227 Base-Backbone interact. energy: -0.002 local terms energy: -78.578717 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -212.503373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.503373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.664758 (E_RNA) where: Base-Base interactions energy: -139.371 where: short stacking energy: -54.602 Base-Backbone interact. energy: -0.187 local terms energy: -73.106539 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -154.065330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.065330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.119961 (E_RNA) where: Base-Base interactions energy: -97.367 where: short stacking energy: -48.831 Base-Backbone interact. energy: 0.736 local terms energy: -57.489650 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -155.003160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.003160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.112716 (E_RNA) where: Base-Base interactions energy: -95.530 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.011 local terms energy: -59.571338 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -148.924087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.924087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.939068 (E_RNA) where: Base-Base interactions energy: -88.948 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.046 local terms energy: -59.944166 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -145.156548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.156548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.596650 (E_RNA) where: Base-Base interactions energy: -82.067 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.162 local terms energy: -63.367357 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -127.308477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.308477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.646464 (E_RNA) where: Base-Base interactions energy: -63.335 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.190 local terms energy: -64.121359 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -100.064347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.064347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.980065 (E_RNA) where: Base-Base interactions energy: -52.319 where: short stacking energy: -36.078 Base-Backbone interact. energy: -0.115 local terms energy: -48.546376 where: bonds (distance) C4'-P energy: -8.240 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -228.323680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.323680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.330830 (E_RNA) where: Base-Base interactions energy: -150.756 where: short stacking energy: -65.759 Base-Backbone interact. energy: 0.356 local terms energy: -77.930802 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -217.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.586458 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.225 local terms energy: -67.832750 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -222.027770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.027770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.034036 (E_RNA) where: Base-Base interactions energy: -145.086 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.507 local terms energy: -76.441170 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -177.371068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.371068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.371068 (E_RNA) where: Base-Base interactions energy: -107.650 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.133 local terms energy: -69.587340 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -183.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.780620 (E_RNA) where: Base-Base interactions energy: -120.011 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.222 local terms energy: -63.547084 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -155.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.835021 (E_RNA) where: Base-Base interactions energy: -93.025 where: short stacking energy: -34.887 Base-Backbone interact. energy: -1.622 local terms energy: -61.187151 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -137.356080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.356080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.806581 (E_RNA) where: Base-Base interactions energy: -75.435 where: short stacking energy: -37.444 Base-Backbone interact. energy: -0.027 local terms energy: -62.345130 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -145.585119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.585119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.900049 (E_RNA) where: Base-Base interactions energy: -91.601 where: short stacking energy: -44.549 Base-Backbone interact. energy: 1.827 local terms energy: -56.126375 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -139.654654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.654654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.654668 (E_RNA) where: Base-Base interactions energy: -82.079 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.777 local terms energy: -56.799134 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -128.580081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.580081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.465425 (E_RNA) where: Base-Base interactions energy: -74.480 where: short stacking energy: -33.803 Base-Backbone interact. energy: 0.619 local terms energy: -55.604840 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -234.331037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.331037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342166 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.793 local terms energy: -80.510108 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -228.630557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.974600 (E_RNA) where: Base-Base interactions energy: -159.583 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.118 local terms energy: -69.273908 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -214.642446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.642446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.679782 (E_RNA) where: Base-Base interactions energy: -147.616 where: short stacking energy: -48.631 Base-Backbone interact. energy: -0.141 local terms energy: -66.922726 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -203.569098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.569098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.778775 (E_RNA) where: Base-Base interactions energy: -131.637 where: short stacking energy: -62.357 Base-Backbone interact. energy: -0.212 local terms energy: -71.929749 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -196.979772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.979772 (E_RNA) where: Base-Base interactions energy: -127.474 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.048 local terms energy: -69.457989 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.150000 Total energy: -159.373799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.373799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.439021 (E_RNA) where: Base-Base interactions energy: -103.073 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.067 local terms energy: -56.299688 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -185.723165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.723165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.447005 (E_RNA) where: Base-Base interactions energy: -119.962 where: short stacking energy: -52.807 Base-Backbone interact. energy: 0.594 local terms energy: -68.079342 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -142.215960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.215960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.346349 (E_RNA) where: Base-Base interactions energy: -88.511 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.096 local terms energy: -53.739202 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -137.272540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.272540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.392790 (E_RNA) where: Base-Base interactions energy: -74.900 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.110 local terms energy: -62.382076 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -139.712043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.712043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.789865 (E_RNA) where: Base-Base interactions energy: -82.071 where: short stacking energy: -35.259 Base-Backbone interact. energy: -1.035 local terms energy: -56.684205 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -233.260354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.260354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.271960 (E_RNA) where: Base-Base interactions energy: -151.221 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.084 local terms energy: -81.967027 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -218.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144643 (E_RNA) where: Base-Base interactions energy: -151.375 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.087 local terms energy: -67.681825 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -206.468252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.468252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.468252 (E_RNA) where: Base-Base interactions energy: -134.469 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.146 local terms energy: -71.853052 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -223.531727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.531727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.531727 (E_RNA) where: Base-Base interactions energy: -147.654 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.001 local terms energy: -75.877097 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -182.163997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.195893 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -52.081 Base-Backbone interact. energy: -0.812 local terms energy: -68.356409 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -152.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.046915 (E_RNA) where: Base-Base interactions energy: -87.752 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.007 local terms energy: -65.287830 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -136.589745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.589745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.632011 (E_RNA) where: Base-Base interactions energy: -77.491 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.689 local terms energy: -58.452301 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -179.316824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.316824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.343475 (E_RNA) where: Base-Base interactions energy: -113.399 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.064 local terms energy: -65.880291 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -133.803570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.803570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.862483 (E_RNA) where: Base-Base interactions energy: -75.782 where: short stacking energy: -35.346 Base-Backbone interact. energy: -0.438 local terms energy: -57.642805 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -133.538973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.538973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.640225 (E_RNA) where: Base-Base interactions energy: -78.945 where: short stacking energy: -28.346 Base-Backbone interact. energy: -0.838 local terms energy: -53.857212 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -228.385259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.385259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.538217 (E_RNA) where: Base-Base interactions energy: -151.836 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.293 local terms energy: -76.408773 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -214.927216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.927216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.008616 (E_RNA) where: Base-Base interactions energy: -142.645 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.054 local terms energy: -72.309366 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -221.634334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.634334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.742030 (E_RNA) where: Base-Base interactions energy: -155.966 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.011 local terms energy: -65.764833 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -207.956202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.956202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.010691 (E_RNA) where: Base-Base interactions energy: -129.853 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.014 local terms energy: -78.143586 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -186.269157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.269157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.536289 (E_RNA) where: Base-Base interactions energy: -120.536 where: short stacking energy: -51.850 Base-Backbone interact. energy: -0.003 local terms energy: -65.996994 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -139.504223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.504223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.480282 (E_RNA) where: Base-Base interactions energy: -80.401 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.058 local terms energy: -60.021501 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -142.499610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.499610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.563806 (E_RNA) where: Base-Base interactions energy: -80.630 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.286 local terms energy: -61.647223 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -150.386095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.386095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.449628 (E_RNA) where: Base-Base interactions energy: -85.835 where: short stacking energy: -42.658 Base-Backbone interact. energy: -0.318 local terms energy: -64.295929 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -134.990767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.990767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.069400 (E_RNA) where: Base-Base interactions energy: -78.600 where: short stacking energy: -24.231 Base-Backbone interact. energy: -0.098 local terms energy: -56.370799 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -116.069245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.069245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.715209 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -24.404 Base-Backbone interact. energy: -1.288 local terms energy: -54.571851 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -231.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.313798 (E_RNA) where: Base-Base interactions energy: -157.137 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.631 local terms energy: -73.546065 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -228.803070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.803070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.803070 (E_RNA) where: Base-Base interactions energy: -158.037 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.006 local terms energy: -70.759877 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: -0.000 (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: 346 Temperature: 1.000000 Total energy: -199.442989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.572144 (E_RNA) where: Base-Base interactions energy: -135.345 where: short stacking energy: -53.906 Base-Backbone interact. energy: 0.079 local terms energy: -64.306456 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -221.050768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.050768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.115252 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.076 local terms energy: -75.054753 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -219.128705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.128705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.182767 (E_RNA) where: Base-Base interactions energy: -146.739 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.117 local terms energy: -72.326552 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -143.639079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.639079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.704655 (E_RNA) where: Base-Base interactions energy: -83.671 where: short stacking energy: -39.232 Base-Backbone interact. energy: 0.595 local terms energy: -60.628974 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -152.626315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.626315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.661108 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.197 local terms energy: -61.794612 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -140.254764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.254764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.622726 (E_RNA) where: Base-Base interactions energy: -86.409 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.105 local terms energy: -54.108521 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -163.897650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.897650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.006080 (E_RNA) where: Base-Base interactions energy: -104.615 where: short stacking energy: -46.324 Base-Backbone interact. energy: -0.511 local terms energy: -58.879667 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -136.323994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.323994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.338165 (E_RNA) where: Base-Base interactions energy: -78.316 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.301 local terms energy: -57.720884 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -234.642993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.642993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.642993 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.018 local terms energy: -75.108556 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -231.495413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.495413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.517076 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.004 local terms energy: -74.855896 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -216.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.433973 (E_RNA) where: Base-Base interactions energy: -142.913 where: short stacking energy: -63.025 Base-Backbone interact. energy: -0.003 local terms energy: -73.518893 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -218.945543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.945543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.958406 (E_RNA) where: Base-Base interactions energy: -151.096 where: short stacking energy: -63.201 Base-Backbone interact. energy: -0.044 local terms energy: -67.818357 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -203.960040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.960040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.960888 (E_RNA) where: Base-Base interactions energy: -139.128 where: short stacking energy: -66.073 Base-Backbone interact. energy: 1.109 local terms energy: -65.941932 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -150.612274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.612274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.706468 (E_RNA) where: Base-Base interactions energy: -95.491 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.374 local terms energy: -54.841137 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -166.953578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.953578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.111429 (E_RNA) where: Base-Base interactions energy: -101.012 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.013 local terms energy: -66.086013 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -159.221003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.221003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.276077 (E_RNA) where: Base-Base interactions energy: -100.781 where: short stacking energy: -52.255 Base-Backbone interact. energy: -0.411 local terms energy: -58.083921 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -136.939395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.939395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.182112 (E_RNA) where: Base-Base interactions energy: -80.414 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.302 local terms energy: -56.465857 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -1.012 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -135.631695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.631695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.739396 (E_RNA) where: Base-Base interactions energy: -77.596 where: short stacking energy: -31.596 Base-Backbone interact. energy: -0.101 local terms energy: -58.042607 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -224.554706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.554706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575315 (E_RNA) where: Base-Base interactions energy: -149.583 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.048 local terms energy: -74.944093 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -219.972241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.972241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.032946 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -62.755 Base-Backbone interact. energy: 1.232 local terms energy: -67.471993 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -217.371505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.371505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.693993 (E_RNA) where: Base-Base interactions energy: -143.350 where: short stacking energy: -55.736 Base-Backbone interact. energy: -0.046 local terms energy: -74.297688 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -207.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.806775 (E_RNA) where: Base-Base interactions energy: -132.908 where: short stacking energy: -63.055 Base-Backbone interact. energy: 0.985 local terms energy: -75.884185 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -198.404156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.404156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.462868 (E_RNA) where: Base-Base interactions energy: -131.943 where: short stacking energy: -60.154 Base-Backbone interact. energy: -1.353 local terms energy: -65.167050 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -159.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.521688 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.105 local terms energy: -62.809070 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -2.145 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -149.456569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.456569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.615258 (E_RNA) where: Base-Base interactions energy: -87.128 where: short stacking energy: -38.005 Base-Backbone interact. energy: -0.752 local terms energy: -61.735947 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -142.257260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.257260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.281981 (E_RNA) where: Base-Base interactions energy: -81.681 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.013 local terms energy: -60.587486 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -141.790968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.790968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.918077 (E_RNA) where: Base-Base interactions energy: -85.691 where: short stacking energy: -29.397 Base-Backbone interact. energy: 0.730 local terms energy: -56.956718 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -130.830072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.830072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126653 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -26.874 Base-Backbone interact. energy: -0.025 local terms energy: -63.150198 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -223.342559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.342559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.368198 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.095 local terms energy: -71.634822 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -228.195583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.262136 (E_RNA) where: Base-Base interactions energy: -151.166 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.006 local terms energy: -77.090555 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -216.393555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.393555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.443628 (E_RNA) where: Base-Base interactions energy: -140.675 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.020 local terms energy: -75.748116 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -198.173419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.173419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.298363 (E_RNA) where: Base-Base interactions energy: -125.798 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.005 local terms energy: -72.494891 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -202.210845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.210845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.246161 (E_RNA) where: Base-Base interactions energy: -141.778 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.152 local terms energy: -60.315740 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -165.284140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.284140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.344412 (E_RNA) where: Base-Base interactions energy: -98.525 where: short stacking energy: -53.095 Base-Backbone interact. energy: -0.101 local terms energy: -66.718654 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -144.417800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.417800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.515942 (E_RNA) where: Base-Base interactions energy: -82.823 where: short stacking energy: -39.034 Base-Backbone interact. energy: -0.179 local terms energy: -61.513441 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -153.774037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.774037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.900566 (E_RNA) where: Base-Base interactions energy: -96.212 where: short stacking energy: -41.623 Base-Backbone interact. energy: -0.057 local terms energy: -57.631337 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -143.119520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.119520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.153956 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -27.862 Base-Backbone interact. energy: 0.386 local terms energy: -55.765095 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -134.291536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.291536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.568802 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -34.958 Base-Backbone interact. energy: 1.154 local terms energy: -57.026285 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -233.577819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.886097 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.357 local terms energy: -76.050760 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -223.752015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.752015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.795225 (E_RNA) where: Base-Base interactions energy: -157.714 where: short stacking energy: -59.902 Base-Backbone interact. energy: 0.486 local terms energy: -66.567274 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -219.422072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.422072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.554581 (E_RNA) where: Base-Base interactions energy: -142.503 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.097 local terms energy: -76.955001 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -217.166070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.166070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.300506 (E_RNA) where: Base-Base interactions energy: -142.351 where: short stacking energy: -56.011 Base-Backbone interact. energy: -0.013 local terms energy: -74.936406 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -210.247220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.247220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.251727 (E_RNA) where: Base-Base interactions energy: -138.556 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.064 local terms energy: -71.631375 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -151.156496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.198164 (E_RNA) where: Base-Base interactions energy: -91.293 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.346 local terms energy: -59.559200 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -158.168239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.561682 (E_RNA) where: Base-Base interactions energy: -89.312 where: short stacking energy: -45.405 Base-Backbone interact. energy: -0.266 local terms energy: -68.984370 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -144.436913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.436913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.476345 (E_RNA) where: Base-Base interactions energy: -87.544 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.216 local terms energy: -56.716443 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -137.361958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.361958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.055315 (E_RNA) where: Base-Base interactions energy: -71.746 where: short stacking energy: -41.868 Base-Backbone interact. energy: -0.064 local terms energy: -66.244688 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -138.257474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.257474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.374785 (E_RNA) where: Base-Base interactions energy: -79.604 where: short stacking energy: -32.715 Base-Backbone interact. energy: -0.302 local terms energy: -58.468833 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -233.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.584703 (E_RNA) where: Base-Base interactions energy: -163.969 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.026 local terms energy: -69.590626 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -230.574721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.574721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.625478 (E_RNA) where: Base-Base interactions energy: -158.934 where: short stacking energy: -60.747 Base-Backbone interact. energy: 0.951 local terms energy: -72.642360 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -218.085480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.216480 (E_RNA) where: Base-Base interactions energy: -146.529 where: short stacking energy: -58.105 Base-Backbone interact. energy: 0.024 local terms energy: -71.711090 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -206.567127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.567127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.693415 (E_RNA) where: Base-Base interactions energy: -139.074 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.007 local terms energy: -67.611850 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -213.584904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.584904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.628759 (E_RNA) where: Base-Base interactions energy: -142.340 where: short stacking energy: -59.787 Base-Backbone interact. energy: -0.005 local terms energy: -71.283173 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -191.053983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.053983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.124398 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -53.792 Base-Backbone interact. energy: -0.453 local terms energy: -67.303154 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -150.918912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.918912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.986744 (E_RNA) where: Base-Base interactions energy: -83.437 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.035 local terms energy: -67.515239 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -142.382644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.382644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.492731 (E_RNA) where: Base-Base interactions energy: -84.452 where: short stacking energy: -42.131 Base-Backbone interact. energy: 0.152 local terms energy: -58.193046 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -142.356282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.356282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.411331 (E_RNA) where: Base-Base interactions energy: -87.098 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.030 local terms energy: -55.283007 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -131.464901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.464901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.527024 (E_RNA) where: Base-Base interactions energy: -75.959 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.251 local terms energy: -55.316616 where: bonds (distance) C4'-P energy: -8.925 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -227.916079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.916079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.916079 (E_RNA) where: Base-Base interactions energy: -154.390 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.081 local terms energy: -73.445499 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -230.221920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.221920 (E_RNA) where: Base-Base interactions energy: -151.405 where: short stacking energy: -67.009 Base-Backbone interact. energy: -0.007 local terms energy: -78.809582 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: -0.000 (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: 352 Temperature: 1.000000 Total energy: -211.879122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.036506 (E_RNA) where: Base-Base interactions energy: -141.030 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.032 local terms energy: -70.974527 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -220.425102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.425102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.425102 (E_RNA) where: Base-Base interactions energy: -148.538 where: short stacking energy: -59.121 Base-Backbone interact. energy: -0.002 local terms energy: -71.884475 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -217.662115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.662115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.662115 (E_RNA) where: Base-Base interactions energy: -144.197 where: short stacking energy: -62.438 Base-Backbone interact. energy: -0.004 local terms energy: -73.461621 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -195.163973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.163973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.218759 (E_RNA) where: Base-Base interactions energy: -120.314 where: short stacking energy: -50.573 Base-Backbone interact. energy: -0.326 local terms energy: -74.579364 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -147.131640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.131640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.381056 (E_RNA) where: Base-Base interactions energy: -78.344 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.029 local terms energy: -69.008052 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -145.782393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.782393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.231309 (E_RNA) where: Base-Base interactions energy: -88.099 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.561 local terms energy: -57.571112 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -140.136555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.136555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.296841 (E_RNA) where: Base-Base interactions energy: -87.761 where: short stacking energy: -49.296 Base-Backbone interact. energy: -0.194 local terms energy: -52.341144 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -136.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.197160 (E_RNA) where: Base-Base interactions energy: -85.190 where: short stacking energy: -35.857 Base-Backbone interact. energy: -0.150 local terms energy: -50.856894 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -231.442581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.575632 (E_RNA) where: Base-Base interactions energy: -166.308 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.415 local terms energy: -64.851898 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -225.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.203893 (E_RNA) where: Base-Base interactions energy: -148.023 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.038 local terms energy: -77.143663 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -211.800726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.805064 (E_RNA) where: Base-Base interactions energy: -138.072 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.155 local terms energy: -73.577780 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -223.952304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.952304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.024793 (E_RNA) where: Base-Base interactions energy: -144.555 where: short stacking energy: -61.873 Base-Backbone interact. energy: -0.016 local terms energy: -79.453690 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -197.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.464438 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.320 local terms energy: -62.891976 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -209.029746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.029746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.045647 (E_RNA) where: Base-Base interactions energy: -139.734 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.024 local terms energy: -69.287134 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -149.251774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.251774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.290619 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -37.642 Base-Backbone interact. energy: -0.144 local terms energy: -63.961435 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -149.401729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.401729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.437492 (E_RNA) where: Base-Base interactions energy: -85.833 where: short stacking energy: -38.765 Base-Backbone interact. energy: -0.092 local terms energy: -63.512270 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -140.889072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.889072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.041087 (E_RNA) where: Base-Base interactions energy: -84.787 where: short stacking energy: -39.481 Base-Backbone interact. energy: 0.504 local terms energy: -56.757986 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -128.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.302598 (E_RNA) where: Base-Base interactions energy: -81.199 where: short stacking energy: -36.112 Base-Backbone interact. energy: 0.180 local terms energy: -47.284083 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -233.719010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.719010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733685 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.152 local terms energy: -69.562955 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -225.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.824146 (E_RNA) where: Base-Base interactions energy: -155.610 where: short stacking energy: -63.927 Base-Backbone interact. energy: -0.256 local terms energy: -69.958840 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -228.179436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.179436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.179436 (E_RNA) where: Base-Base interactions energy: -153.470 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.024 local terms energy: -74.686110 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -206.864068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.972523 (E_RNA) where: Base-Base interactions energy: -131.177 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.047 local terms energy: -75.749193 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -212.838843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.838843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.863714 (E_RNA) where: Base-Base interactions energy: -143.774 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.122 local terms energy: -68.967873 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -200.683856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.683856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.753583 (E_RNA) where: Base-Base interactions energy: -123.294 where: short stacking energy: -52.041 Base-Backbone interact. energy: -0.271 local terms energy: -77.188927 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -137.820109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.820109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.821822 (E_RNA) where: Base-Base interactions energy: -79.040 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.082 local terms energy: -58.700413 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -138.446242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.446242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.638630 (E_RNA) where: Base-Base interactions energy: -81.023 where: short stacking energy: -35.319 Base-Backbone interact. energy: -0.114 local terms energy: -57.501352 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -11.363 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -144.226604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.226604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.378021 (E_RNA) where: Base-Base interactions energy: -90.968 where: short stacking energy: -41.988 Base-Backbone interact. energy: -0.023 local terms energy: -53.387493 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -123.171818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.171818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.372128 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -25.526 Base-Backbone interact. energy: -0.204 local terms energy: -52.069118 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -227.129562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.129562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.342846 (E_RNA) where: Base-Base interactions energy: -155.616 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.093 local terms energy: -71.634201 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -228.885359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.885359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.885359 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -64.356 Base-Backbone interact. energy: -0.216 local terms energy: -71.938066 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: -0.000 (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: 355 Temperature: 1.000000 Total energy: -220.518319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.518319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.518319 (E_RNA) where: Base-Base interactions energy: -145.543 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.024 local terms energy: -74.951078 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -213.203172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.203172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.323775 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.061 local terms energy: -68.196037 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -197.609441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.609441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.646542 (E_RNA) where: Base-Base interactions energy: -128.929 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.043 local terms energy: -68.674632 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -200.834301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.834301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867799 (E_RNA) where: Base-Base interactions energy: -133.765 where: short stacking energy: -53.968 Base-Backbone interact. energy: -0.008 local terms energy: -67.094510 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -144.123470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.123470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.231016 (E_RNA) where: Base-Base interactions energy: -84.273 where: short stacking energy: -39.865 Base-Backbone interact. energy: 0.685 local terms energy: -60.643140 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -143.903736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.903736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.903736 (E_RNA) where: Base-Base interactions energy: -81.263 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.116 local terms energy: -62.524390 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.300000 Total energy: -140.754604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.754604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.856974 (E_RNA) where: Base-Base interactions energy: -93.653 where: short stacking energy: -44.017 Base-Backbone interact. energy: 1.282 local terms energy: -48.486172 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -132.461726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.461726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.740988 (E_RNA) where: Base-Base interactions energy: -78.932 where: short stacking energy: -33.571 Base-Backbone interact. energy: 0.368 local terms energy: -54.176128 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -239.425261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.425261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.497434 (E_RNA) where: Base-Base interactions energy: -165.461 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.137 local terms energy: -73.899760 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -234.809372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.809372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.970629 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.701 local terms energy: -79.493392 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -220.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.812647 (E_RNA) where: Base-Base interactions energy: -149.277 where: short stacking energy: -63.492 Base-Backbone interact. energy: 1.316 local terms energy: -72.852039 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -219.803848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.803848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.878334 (E_RNA) where: Base-Base interactions energy: -142.881 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.043 local terms energy: -76.953811 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -223.673227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.673227 (E_RNA) where: Base-Base interactions energy: -148.827 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.015 local terms energy: -74.830925 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -193.005641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.005641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.005641 (E_RNA) where: Base-Base interactions energy: -137.418 where: short stacking energy: -56.976 Base-Backbone interact. energy: -0.071 local terms energy: -55.516102 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -143.366333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.366333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.396949 (E_RNA) where: Base-Base interactions energy: -88.101 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.146 local terms energy: -55.150360 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -148.995480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.995480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.148550 (E_RNA) where: Base-Base interactions energy: -90.346 where: short stacking energy: -37.663 Base-Backbone interact. energy: -0.081 local terms energy: -58.721919 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -139.375894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.375894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.388564 (E_RNA) where: Base-Base interactions energy: -76.786 where: short stacking energy: -29.985 Base-Backbone interact. energy: 2.034 local terms energy: -64.636587 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -137.577603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.577603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.610162 (E_RNA) where: Base-Base interactions energy: -76.640 where: short stacking energy: -34.321 Base-Backbone interact. energy: -0.103 local terms energy: -60.867383 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -10.293 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -233.528910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.528910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.528910 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -60.410 Base-Backbone interact. energy: -0.065 local terms energy: -72.358125 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -230.214072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214072 (E_RNA) where: Base-Base interactions energy: -159.511 where: short stacking energy: -64.592 Base-Backbone interact. energy: 0.373 local terms energy: -71.076634 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -222.401540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.505639 (E_RNA) where: Base-Base interactions energy: -148.586 where: short stacking energy: -59.880 Base-Backbone interact. energy: -0.002 local terms energy: -73.917652 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -217.550608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.550608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.618589 (E_RNA) where: Base-Base interactions energy: -141.048 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.006 local terms energy: -76.564952 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -216.394470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.394470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.677886 (E_RNA) where: Base-Base interactions energy: -142.874 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.162 local terms energy: -73.641822 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -174.818149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.818149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.897595 (E_RNA) where: Base-Base interactions energy: -110.902 where: short stacking energy: -44.335 Base-Backbone interact. energy: -0.069 local terms energy: -63.926874 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -153.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.894603 (E_RNA) where: Base-Base interactions energy: -98.346 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.203 local terms energy: -55.345317 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -154.284122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.284122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.379293 (E_RNA) where: Base-Base interactions energy: -100.438 where: short stacking energy: -49.790 Base-Backbone interact. energy: 1.495 local terms energy: -55.436568 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -140.317935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.317935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.600687 (E_RNA) where: Base-Base interactions energy: -90.527 where: short stacking energy: -38.178 Base-Backbone interact. energy: 1.187 local terms energy: -51.260794 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -139.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.986682 (E_RNA) where: Base-Base interactions energy: -82.305 where: short stacking energy: -37.520 Base-Backbone interact. energy: -0.906 local terms energy: -56.776063 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -232.486143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.486143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.550205 (E_RNA) where: Base-Base interactions energy: -152.879 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.211 local terms energy: -79.459491 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -227.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.439919 (E_RNA) where: Base-Base interactions energy: -145.153 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.010 local terms energy: -82.276522 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -205.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.125024 (E_RNA) where: Base-Base interactions energy: -138.603 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.766 local terms energy: -66.756238 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -212.765557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.765557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.894802 (E_RNA) where: Base-Base interactions energy: -151.308 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.496 local terms energy: -61.090476 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -7.930 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -163.664768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.664768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.848652 (E_RNA) where: Base-Base interactions energy: -95.528 where: short stacking energy: -51.511 Base-Backbone interact. energy: -0.066 local terms energy: -68.254823 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -204.396379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.396379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.598926 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -49.324 Base-Backbone interact. energy: -0.059 local terms energy: -60.354371 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -8.685 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -150.342321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.342321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.457101 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -43.779 Base-Backbone interact. energy: -0.066 local terms energy: -64.520073 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -139.412111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.412111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.720067 (E_RNA) where: Base-Base interactions energy: -85.341 where: short stacking energy: -43.115 Base-Backbone interact. energy: 0.820 local terms energy: -55.199335 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -145.063421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.063421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.137103 (E_RNA) where: Base-Base interactions energy: -90.556 where: short stacking energy: -45.497 Base-Backbone interact. energy: 0.753 local terms energy: -55.335053 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -140.308021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.308021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.308021 (E_RNA) where: Base-Base interactions energy: -89.153 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.025 local terms energy: -51.129724 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -236.838246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.838246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847127 (E_RNA) where: Base-Base interactions energy: -160.350 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.183 local terms energy: -76.314322 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -224.900347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.900347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.909318 (E_RNA) where: Base-Base interactions energy: -154.650 where: short stacking energy: -53.912 Base-Backbone interact. energy: -0.094 local terms energy: -70.165306 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -215.361283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.361283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.595946 (E_RNA) where: Base-Base interactions energy: -140.648 where: short stacking energy: -64.319 Base-Backbone interact. energy: 0.828 local terms energy: -75.776451 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -220.887432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.887432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.890057 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.017 local terms energy: -65.141355 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -159.152498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.152498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.152498 (E_RNA) where: Base-Base interactions energy: -100.143 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.589 local terms energy: -58.420256 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -192.273862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.273862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.596403 (E_RNA) where: Base-Base interactions energy: -127.585 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.131 local terms energy: -64.879809 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -144.249711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.249711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.533268 (E_RNA) where: Base-Base interactions energy: -81.349 where: short stacking energy: -36.542 Base-Backbone interact. energy: -1.445 local terms energy: -61.739272 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -140.533553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.533553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.670833 (E_RNA) where: Base-Base interactions energy: -80.889 where: short stacking energy: -35.485 Base-Backbone interact. energy: -0.130 local terms energy: -61.651477 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -133.160436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.160436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.439038 (E_RNA) where: Base-Base interactions energy: -76.303 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.604 local terms energy: -56.532037 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -141.453058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.453058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.549507 (E_RNA) where: Base-Base interactions energy: -82.801 where: short stacking energy: -40.904 Base-Backbone interact. energy: -0.203 local terms energy: -58.545619 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -227.810740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.810740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.810740 (E_RNA) where: Base-Base interactions energy: -153.254 where: short stacking energy: -68.991 Base-Backbone interact. energy: -0.079 local terms energy: -74.477676 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -229.437364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.437364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.444152 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.231 local terms energy: -76.186973 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -230.710345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.710345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.710345 (E_RNA) where: Base-Base interactions energy: -162.854 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.164 local terms energy: -67.692827 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -208.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.359506 (E_RNA) where: Base-Base interactions energy: -135.340 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.038 local terms energy: -72.981357 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.100000 Total energy: -210.915817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.915817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.024557 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.090 local terms energy: -71.875658 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -157.700748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.700748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.812133 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -44.610 Base-Backbone interact. energy: -0.297 local terms energy: -69.820133 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -150.254163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.278888 (E_RNA) where: Base-Base interactions energy: -99.287 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.167 local terms energy: -50.825235 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -148.205490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.205490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.218525 (E_RNA) where: Base-Base interactions energy: -92.439 where: short stacking energy: -33.646 Base-Backbone interact. energy: -1.177 local terms energy: -54.602672 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -128.142274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.142274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.142274 (E_RNA) where: Base-Base interactions energy: -75.038 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.236 local terms energy: -52.867919 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.350000 Total energy: -135.013795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.013795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.224180 (E_RNA) where: Base-Base interactions energy: -87.766 where: short stacking energy: -41.725 Base-Backbone interact. energy: 0.885 local terms energy: -48.343669 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -9.405 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -232.025076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.073445 (E_RNA) where: Base-Base interactions energy: -148.349 where: short stacking energy: -63.714 Base-Backbone interact. energy: -0.694 local terms energy: -83.030711 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -228.673810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.673810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.673810 (E_RNA) where: Base-Base interactions energy: -142.396 where: short stacking energy: -62.311 Base-Backbone interact. energy: -0.137 local terms energy: -86.140681 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -235.741484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.741484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.768592 (E_RNA) where: Base-Base interactions energy: -163.639 where: short stacking energy: -62.326 Base-Backbone interact. energy: 0.330 local terms energy: -72.460168 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -220.457298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.457298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.596843 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.058 local terms energy: -63.511330 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -219.318674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.318674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.344665 (E_RNA) where: Base-Base interactions energy: -146.160 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.051 local terms energy: -73.133615 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -153.234708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.234708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.420713 (E_RNA) where: Base-Base interactions energy: -100.360 where: short stacking energy: -43.453 Base-Backbone interact. energy: -0.094 local terms energy: -52.966989 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -150.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.481526 (E_RNA) where: Base-Base interactions energy: -86.974 where: short stacking energy: -32.279 Base-Backbone interact. energy: -0.630 local terms energy: -62.877583 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -151.491530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.491530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.558966 (E_RNA) where: Base-Base interactions energy: -87.905 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.573 local terms energy: -63.080974 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -141.117504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.117504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.117953 (E_RNA) where: Base-Base interactions energy: -86.644 where: short stacking energy: -35.967 Base-Backbone interact. energy: -0.214 local terms energy: -54.260366 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -134.188676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.188676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.459686 (E_RNA) where: Base-Base interactions energy: -75.726 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.326 local terms energy: -58.407685 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -232.741126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.741126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.822374 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -69.017 Base-Backbone interact. energy: -0.009 local terms energy: -85.408785 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -227.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.606552 (E_RNA) where: Base-Base interactions energy: -151.215 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.305 local terms energy: -76.085752 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -229.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.912649 (E_RNA) where: Base-Base interactions energy: -161.258 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.099 local terms energy: -68.556036 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -223.270096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.270096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.280188 (E_RNA) where: Base-Base interactions energy: -147.678 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.016 local terms energy: -75.586088 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -210.529975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.529975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.553295 (E_RNA) where: Base-Base interactions energy: -145.702 where: short stacking energy: -66.214 Base-Backbone interact. energy: -0.336 local terms energy: -64.515682 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -7.115 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -152.596461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.596461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.596461 (E_RNA) where: Base-Base interactions energy: -92.069 where: short stacking energy: -46.148 Base-Backbone interact. energy: -0.622 local terms energy: -59.904972 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -153.722086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.722086 (E_RNA) where: Base-Base interactions energy: -89.944 where: short stacking energy: -49.476 Base-Backbone interact. energy: 1.138 local terms energy: -64.916117 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -2.583 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -146.638168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.638168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.638168 (E_RNA) where: Base-Base interactions energy: -82.102 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.001 local terms energy: -64.534448 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -139.625895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.625895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.825183 (E_RNA) where: Base-Base interactions energy: -77.695 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.157 local terms energy: -61.973632 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -142.401886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.777310 (E_RNA) where: Base-Base interactions energy: -91.304 where: short stacking energy: -44.906 Base-Backbone interact. energy: -0.690 local terms energy: -50.783840 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -227.907748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.907748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.120828 (E_RNA) where: Base-Base interactions energy: -145.034 where: short stacking energy: -62.689 Base-Backbone interact. energy: 0.160 local terms energy: -83.247629 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -232.152533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.152533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.180531 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.229 local terms energy: -74.636329 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -217.667029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.667029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.683055 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.147 local terms energy: -71.765127 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -216.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.948476 (E_RNA) where: Base-Base interactions energy: -150.010 where: short stacking energy: -55.791 Base-Backbone interact. energy: 1.678 local terms energy: -68.616147 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -213.583110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.583110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.724000 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -58.919 Base-Backbone interact. energy: 1.093 local terms energy: -68.880272 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -146.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.664036 (E_RNA) where: Base-Base interactions energy: -80.681 where: short stacking energy: -31.634 Base-Backbone interact. energy: -0.719 local terms energy: -67.264172 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -158.084649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.084649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.184106 (E_RNA) where: Base-Base interactions energy: -96.764 where: short stacking energy: -50.823 Base-Backbone interact. energy: -0.043 local terms energy: -61.377123 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -158.513273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.513273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.695751 (E_RNA) where: Base-Base interactions energy: -100.995 where: short stacking energy: -43.170 Base-Backbone interact. energy: -0.165 local terms energy: -57.535600 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -119.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.310836 (E_RNA) where: Base-Base interactions energy: -64.084 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.093 local terms energy: -57.133934 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -138.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.256511 (E_RNA) where: Base-Base interactions energy: -81.204 where: short stacking energy: -39.823 Base-Backbone interact. energy: 2.703 local terms energy: -60.755432 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -231.047274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.056062 (E_RNA) where: Base-Base interactions energy: -151.663 where: short stacking energy: -60.387 Base-Backbone interact. energy: -0.003 local terms energy: -79.390416 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -219.351381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.351381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.411542 (E_RNA) where: Base-Base interactions energy: -148.411 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.064 local terms energy: -70.936799 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -207.142273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.142273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.209439 (E_RNA) where: Base-Base interactions energy: -135.299 where: short stacking energy: -58.040 Base-Backbone interact. energy: -0.227 local terms energy: -71.683282 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -202.262197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.274772 (E_RNA) where: Base-Base interactions energy: -128.505 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.043 local terms energy: -73.727265 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -157.824535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.824535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.982507 (E_RNA) where: Base-Base interactions energy: -85.882 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.759 local terms energy: -71.340635 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -145.597354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.597354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.597354 (E_RNA) where: Base-Base interactions energy: -84.564 where: short stacking energy: -41.711 Base-Backbone interact. energy: -0.178 local terms energy: -60.855409 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.200000 Total energy: -203.499428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.499428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578820 (E_RNA) where: Base-Base interactions energy: -137.742 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.150 local terms energy: -65.686798 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -145.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.253052 (E_RNA) where: Base-Base interactions energy: -85.701 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.622 local terms energy: -58.929843 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -151.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.880564 (E_RNA) where: Base-Base interactions energy: -97.580 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.854 local terms energy: -53.446887 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -131.772705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.838275 (E_RNA) where: Base-Base interactions energy: -74.306 where: short stacking energy: -33.859 Base-Backbone interact. energy: -0.020 local terms energy: -57.512440 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -233.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.911677 (E_RNA) where: Base-Base interactions energy: -157.328 where: short stacking energy: -61.493 Base-Backbone interact. energy: 1.263 local terms energy: -77.845970 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -229.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.712992 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.002 local terms energy: -77.772442 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -221.621297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.621297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.654871 (E_RNA) where: Base-Base interactions energy: -142.330 where: short stacking energy: -57.593 Base-Backbone interact. energy: 1.559 local terms energy: -80.884125 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -209.713769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.713769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.795172 (E_RNA) where: Base-Base interactions energy: -140.434 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.583 local terms energy: -68.777626 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -150.284833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.284833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.403072 (E_RNA) where: Base-Base interactions energy: -86.137 where: short stacking energy: -37.355 Base-Backbone interact. energy: 0.095 local terms energy: -64.360435 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -203.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.148552 (E_RNA) where: Base-Base interactions energy: -131.475 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.007 local terms energy: -71.666946 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -143.406450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.406450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.492117 (E_RNA) where: Base-Base interactions energy: -81.480 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.583 local terms energy: -61.429082 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -152.858591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.858591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.858591 (E_RNA) where: Base-Base interactions energy: -91.753 where: short stacking energy: -39.936 Base-Backbone interact. energy: 0.244 local terms energy: -61.350053 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.300000 Total energy: -137.204404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.204404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.480804 (E_RNA) where: Base-Base interactions energy: -86.502 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.306 local terms energy: -50.672494 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -142.937609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.937609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.112002 (E_RNA) where: Base-Base interactions energy: -74.470 where: short stacking energy: -33.264 Base-Backbone interact. energy: 0.563 local terms energy: -69.204915 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -233.893325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.893325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976083 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -63.418 Base-Backbone interact. energy: -1.398 local terms energy: -77.273418 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -234.517693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.517693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.517693 (E_RNA) where: Base-Base interactions energy: -160.557 where: short stacking energy: -66.470 Base-Backbone interact. energy: -0.003 local terms energy: -73.957461 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -208.893667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.893667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.006208 (E_RNA) where: Base-Base interactions energy: -131.187 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.028 local terms energy: -77.791494 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -212.764204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.032954 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.009 local terms energy: -71.694358 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -208.707213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.707213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.866666 (E_RNA) where: Base-Base interactions energy: -141.529 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.046 local terms energy: -67.291014 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -144.135231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.135231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.137493 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.536 local terms energy: -57.487120 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -143.048288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.048288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.065004 (E_RNA) where: Base-Base interactions energy: -86.397 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.739 local terms energy: -55.928758 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -143.044080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.044080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.145282 (E_RNA) where: Base-Base interactions energy: -80.071 where: short stacking energy: -27.767 Base-Backbone interact. energy: -0.137 local terms energy: -62.936472 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -134.759867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.759867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.835622 (E_RNA) where: Base-Base interactions energy: -78.243 where: short stacking energy: -38.932 Base-Backbone interact. energy: 1.560 local terms energy: -58.152375 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -122.546155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.546155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.700687 (E_RNA) where: Base-Base interactions energy: -69.712 where: short stacking energy: -27.689 Base-Backbone interact. energy: -0.081 local terms energy: -52.907176 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -236.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.212142 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.086 local terms energy: -79.712033 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -225.060622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.060622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.060622 (E_RNA) where: Base-Base interactions energy: -149.828 where: short stacking energy: -70.303 Base-Backbone interact. energy: -0.047 local terms energy: -75.185623 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -235.158719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.285815 (E_RNA) where: Base-Base interactions energy: -156.278 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.105 local terms energy: -78.902937 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -210.366047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.377644 (E_RNA) where: Base-Base interactions energy: -139.506 where: short stacking energy: -60.575 Base-Backbone interact. energy: 0.620 local terms energy: -71.491289 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -200.541849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.541849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.541849 (E_RNA) where: Base-Base interactions energy: -126.753 where: short stacking energy: -57.955 Base-Backbone interact. energy: -0.040 local terms energy: -73.749020 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.150000 Total energy: -147.465440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.465440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.501790 (E_RNA) where: Base-Base interactions energy: -92.018 where: short stacking energy: -40.840 Base-Backbone interact. energy: -0.127 local terms energy: -55.357331 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -159.349015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.349015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.438049 (E_RNA) where: Base-Base interactions energy: -93.650 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.214 local terms energy: -65.574002 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -151.719711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.719711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.738555 (E_RNA) where: Base-Base interactions energy: -90.975 where: short stacking energy: -45.716 Base-Backbone interact. energy: -0.245 local terms energy: -60.518404 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -137.919535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.919535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.182210 (E_RNA) where: Base-Base interactions energy: -79.222 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.358 local terms energy: -58.602433 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.104286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.104286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.671576 (E_RNA) where: Base-Base interactions energy: -52.323 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.566 local terms energy: -54.782085 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -229.077796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.084919 (E_RNA) where: Base-Base interactions energy: -152.464 where: short stacking energy: -64.276 Base-Backbone interact. energy: -1.107 local terms energy: -75.513159 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -235.229964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.229964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.279325 (E_RNA) where: Base-Base interactions energy: -154.891 where: short stacking energy: -66.948 Base-Backbone interact. energy: -0.001 local terms energy: -80.387059 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -214.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880357 (E_RNA) where: Base-Base interactions energy: -137.646 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.744 local terms energy: -76.490607 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -201.468128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.496329 (E_RNA) where: Base-Base interactions energy: -123.105 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.306 local terms energy: -78.085842 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -202.098639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.098639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.130031 (E_RNA) where: Base-Base interactions energy: -126.575 where: short stacking energy: -59.949 Base-Backbone interact. energy: 0.269 local terms energy: -75.824525 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -154.357732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.357732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.375433 (E_RNA) where: Base-Base interactions energy: -90.070 where: short stacking energy: -42.885 Base-Backbone interact. energy: -1.161 local terms energy: -63.144505 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -143.127279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.127279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.311115 (E_RNA) where: Base-Base interactions energy: -85.183 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.232 local terms energy: -59.896823 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -136.297719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.411580 (E_RNA) where: Base-Base interactions energy: -84.256 where: short stacking energy: -35.528 Base-Backbone interact. energy: -0.061 local terms energy: -52.095437 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -123.848848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.736564 (E_RNA) where: Base-Base interactions energy: -74.546 where: short stacking energy: -21.982 Base-Backbone interact. energy: -0.187 local terms energy: -51.003958 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 1.888 (S_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: 368 Temperature: 1.350000 Total energy: -133.240336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.240336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.461359 (E_RNA) where: Base-Base interactions energy: -74.818 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.016 local terms energy: -58.627416 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -229.747630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.752958 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -61.233 Base-Backbone interact. energy: 1.248 local terms energy: -80.778614 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -217.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736343 (E_RNA) where: Base-Base interactions energy: -140.467 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.103 local terms energy: -77.165439 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -221.209778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.209778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.210953 (E_RNA) where: Base-Base interactions energy: -144.383 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.138 local terms energy: -76.689663 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -208.525016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.994619 (E_RNA) where: Base-Base interactions energy: -137.494 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.014 local terms energy: -71.486886 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -199.136689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.136689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.152012 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.013 local terms energy: -64.503148 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -161.826981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.826981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.857233 (E_RNA) where: Base-Base interactions energy: -103.057 where: short stacking energy: -47.594 Base-Backbone interact. energy: 3.655 local terms energy: -62.455166 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -151.781341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.781341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.995222 (E_RNA) where: Base-Base interactions energy: -97.066 where: short stacking energy: -46.471 Base-Backbone interact. energy: -0.212 local terms energy: -54.716943 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -92.233078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.438772 (E_RNA) where: Base-Base interactions energy: -45.981 where: short stacking energy: -21.651 Base-Backbone interact. energy: -0.226 local terms energy: -54.232360 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 8.206 (S_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: 369 Temperature: 1.300000 Total energy: -133.883090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.883090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.930874 (E_RNA) where: Base-Base interactions energy: -77.764 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.009 local terms energy: -56.157392 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -10.145 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -134.246077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.246077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.301576 (E_RNA) where: Base-Base interactions energy: -84.921 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.196 local terms energy: -49.184890 where: bonds (distance) C4'-P energy: -7.466 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -234.889716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.889716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.126316 (E_RNA) where: Base-Base interactions energy: -158.952 where: short stacking energy: -64.172 Base-Backbone interact. energy: -0.138 local terms energy: -76.036089 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -209.554552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.568775 (E_RNA) where: Base-Base interactions energy: -134.461 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.001 local terms energy: -75.107378 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -218.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868970 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.001 local terms energy: -77.566451 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -227.542157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.542157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.822593 (E_RNA) where: Base-Base interactions energy: -151.139 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.078 local terms energy: -76.605611 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -214.811824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.884958 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.242 local terms energy: -70.546179 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -166.325480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.325480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.349783 (E_RNA) where: Base-Base interactions energy: -107.322 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.469 local terms energy: -58.559204 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -146.768565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.768565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.834298 (E_RNA) where: Base-Base interactions energy: -92.541 where: short stacking energy: -41.262 Base-Backbone interact. energy: 2.471 local terms energy: -56.764836 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -115.212512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.212512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.563888 (E_RNA) where: Base-Base interactions energy: -59.637 where: short stacking energy: -32.297 Base-Backbone interact. energy: -0.080 local terms energy: -59.846318 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 4.351 (S_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: 370 Temperature: 1.300000 Total energy: -130.543344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.543344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.400593 (E_RNA) where: Base-Base interactions energy: -72.324 where: short stacking energy: -43.614 Base-Backbone interact. energy: -0.203 local terms energy: -58.873545 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -130.831736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.831736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.792492 (E_RNA) where: Base-Base interactions energy: -69.910 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.065 local terms energy: -62.817885 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -233.936679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.936679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.960479 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.024 local terms energy: -82.580741 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -222.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.075457 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -62.129 Base-Backbone interact. energy: 0.416 local terms energy: -78.722802 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -205.326883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.327444 (E_RNA) where: Base-Base interactions energy: -139.612 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.098 local terms energy: -65.617160 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -227.526263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.526263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.529365 (E_RNA) where: Base-Base interactions energy: -154.558 where: short stacking energy: -58.046 Base-Backbone interact. energy: 0.054 local terms energy: -73.025866 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -201.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.767012 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -54.802 Base-Backbone interact. energy: -0.863 local terms energy: -65.180820 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -149.568849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.568849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.568849 (E_RNA) where: Base-Base interactions energy: -91.267 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.052 local terms energy: -58.249489 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -148.528227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.528227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.560397 (E_RNA) where: Base-Base interactions energy: -82.383 where: short stacking energy: -41.169 Base-Backbone interact. energy: 0.653 local terms energy: -66.829600 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -137.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.274975 (E_RNA) where: Base-Base interactions energy: -81.524 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.143 local terms energy: -55.608344 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -135.156140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.156140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.443253 (E_RNA) where: Base-Base interactions energy: -80.661 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.415 local terms energy: -54.367300 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -133.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.924778 (E_RNA) where: Base-Base interactions energy: -72.868 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.048 local terms energy: -61.008266 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -235.090523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.090523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114269 (E_RNA) where: Base-Base interactions energy: -171.848 where: short stacking energy: -58.307 Base-Backbone interact. energy: -0.235 local terms energy: -63.031671 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -226.052523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.052523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.068461 (E_RNA) where: Base-Base interactions energy: -157.467 where: short stacking energy: -64.999 Base-Backbone interact. energy: 0.197 local terms energy: -68.797635 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -213.057782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.057782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.201613 (E_RNA) where: Base-Base interactions energy: -132.455 where: short stacking energy: -65.823 Base-Backbone interact. energy: 0.408 local terms energy: -81.154713 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -213.360935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474437 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -59.802 Base-Backbone interact. energy: 1.149 local terms energy: -71.670687 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -172.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.500029 (E_RNA) where: Base-Base interactions energy: -116.874 where: short stacking energy: -43.781 Base-Backbone interact. energy: 1.217 local terms energy: -56.843364 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -195.777709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.777709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.754676 (E_RNA) where: Base-Base interactions energy: -127.514 where: short stacking energy: -54.906 Base-Backbone interact. energy: 0.997 local terms energy: -70.238135 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -152.916717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.916717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.963448 (E_RNA) where: Base-Base interactions energy: -91.023 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.124 local terms energy: -61.816149 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -153.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.416051 (E_RNA) where: Base-Base interactions energy: -98.030 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.124 local terms energy: -55.262527 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -2.222 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -149.559647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.559647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.624690 (E_RNA) where: Base-Base interactions energy: -89.578 where: short stacking energy: -39.726 Base-Backbone interact. energy: 1.901 local terms energy: -61.947863 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -130.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.139825 (E_RNA) where: Base-Base interactions energy: -79.333 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.332 local terms energy: -51.475401 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -234.507649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.507649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.562377 (E_RNA) where: Base-Base interactions energy: -158.921 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.975 local terms energy: -74.666355 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -229.525643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.525643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.637238 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -62.554 Base-Backbone interact. energy: -0.001 local terms energy: -74.199012 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -228.170978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.170978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.268185 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -64.438 Base-Backbone interact. energy: 0.605 local terms energy: -71.378451 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -202.549899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.549899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566789 (E_RNA) where: Base-Base interactions energy: -137.009 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.064 local terms energy: -65.493462 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -199.275609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.275609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.354087 (E_RNA) where: Base-Base interactions energy: -124.538 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.000 local terms energy: -74.816222 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -154.089133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.089133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.135760 (E_RNA) where: Base-Base interactions energy: -86.283 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.047 local terms energy: -67.805867 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -166.832697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.056788 (E_RNA) where: Base-Base interactions energy: -106.889 where: short stacking energy: -44.486 Base-Backbone interact. energy: -0.839 local terms energy: -59.328233 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -143.593396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.593396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838609 (E_RNA) where: Base-Base interactions energy: -84.674 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.339 local terms energy: -58.826167 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -132.670259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.670259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.696136 (E_RNA) where: Base-Base interactions energy: -86.251 where: short stacking energy: -30.907 Base-Backbone interact. energy: -0.777 local terms energy: -45.667356 where: bonds (distance) C4'-P energy: -7.586 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -124.450337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.450337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.488295 (E_RNA) where: Base-Base interactions energy: -79.144 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.763 local terms energy: -44.581459 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -230.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584114 (E_RNA) where: Base-Base interactions energy: -152.722 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.012 local terms energy: -77.850146 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -223.259320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612195 (E_RNA) where: Base-Base interactions energy: -145.113 where: short stacking energy: -57.390 Base-Backbone interact. energy: 0.257 local terms energy: -78.755775 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -228.984027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.984027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999919 (E_RNA) where: Base-Base interactions energy: -157.116 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.294 local terms energy: -71.589998 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -205.148596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.148596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154785 (E_RNA) where: Base-Base interactions energy: -142.544 where: short stacking energy: -60.322 Base-Backbone interact. energy: 1.861 local terms energy: -64.472466 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -207.572869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.572869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.580404 (E_RNA) where: Base-Base interactions energy: -140.732 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.011 local terms energy: -66.836633 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -153.242839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.242839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.345303 (E_RNA) where: Base-Base interactions energy: -91.607 where: short stacking energy: -44.371 Base-Backbone interact. energy: -0.015 local terms energy: -61.723597 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -191.527122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.527122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.599796 (E_RNA) where: Base-Base interactions energy: -127.461 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.218 local terms energy: -63.920865 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -139.041533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.041533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.114723 (E_RNA) where: Base-Base interactions energy: -88.262 where: short stacking energy: -36.460 Base-Backbone interact. energy: 3.824 local terms energy: -54.676264 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -132.197777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.197777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.245600 (E_RNA) where: Base-Base interactions energy: -80.471 where: short stacking energy: -26.818 Base-Backbone interact. energy: 0.225 local terms energy: -51.999595 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -131.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.029084 (E_RNA) where: Base-Base interactions energy: -68.508 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.141 local terms energy: -63.379183 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -238.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.749404 (E_RNA) where: Base-Base interactions energy: -162.946 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.066 local terms energy: -75.737299 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -218.084521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.084521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.088098 (E_RNA) where: Base-Base interactions energy: -145.944 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.737 local terms energy: -71.407046 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -203.979511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.979511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.028518 (E_RNA) where: Base-Base interactions energy: -137.256 where: short stacking energy: -56.132 Base-Backbone interact. energy: 1.202 local terms energy: -67.975389 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -206.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.990446 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.178 local terms energy: -66.323389 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -197.034924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.034924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.238874 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.111 local terms energy: -65.255365 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -194.124890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.124890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.202725 (E_RNA) where: Base-Base interactions energy: -127.089 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.010 local terms energy: -67.103420 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -143.430451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.430451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.565183 (E_RNA) where: Base-Base interactions energy: -79.192 where: short stacking energy: -31.876 Base-Backbone interact. energy: -0.097 local terms energy: -64.276339 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -142.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.036607 (E_RNA) where: Base-Base interactions energy: -83.422 where: short stacking energy: -35.821 Base-Backbone interact. energy: 0.002 local terms energy: -59.616014 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -148.155043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.155043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.434760 (E_RNA) where: Base-Base interactions energy: -97.872 where: short stacking energy: -39.149 Base-Backbone interact. energy: -0.519 local terms energy: -50.044145 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -140.194765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.194765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.256652 (E_RNA) where: Base-Base interactions energy: -81.093 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.256 local terms energy: -58.907957 where: bonds (distance) C4'-P energy: -5.330 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -229.011426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.011426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.020245 (E_RNA) where: Base-Base interactions energy: -159.414 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.115 local terms energy: -69.490692 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -235.606852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.648187 (E_RNA) where: Base-Base interactions energy: -167.757 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.034 local terms energy: -67.857670 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -207.365467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.365467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.489606 (E_RNA) where: Base-Base interactions energy: -134.258 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.008 local terms energy: -73.223534 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -203.010637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069287 (E_RNA) where: Base-Base interactions energy: -128.960 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.044 local terms energy: -74.065190 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -209.692388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.692388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.712592 (E_RNA) where: Base-Base interactions energy: -143.094 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.180 local terms energy: -66.438404 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -198.684943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.687859 (E_RNA) where: Base-Base interactions energy: -128.219 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.302 local terms energy: -70.167307 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -151.211738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.211738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.229371 (E_RNA) where: Base-Base interactions energy: -86.438 where: short stacking energy: -42.501 Base-Backbone interact. energy: 0.828 local terms energy: -65.618927 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -152.350234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.350234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.350234 (E_RNA) where: Base-Base interactions energy: -89.708 where: short stacking energy: -45.185 Base-Backbone interact. energy: 1.883 local terms energy: -64.525610 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -140.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.921172 (E_RNA) where: Base-Base interactions energy: -74.173 where: short stacking energy: -34.085 Base-Backbone interact. energy: -0.163 local terms energy: -66.585494 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -131.640693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.640693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.733347 (E_RNA) where: Base-Base interactions energy: -77.846 where: short stacking energy: -33.245 Base-Backbone interact. energy: 2.498 local terms energy: -56.385613 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -223.848371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.048719 (E_RNA) where: Base-Base interactions energy: -145.245 where: short stacking energy: -64.822 Base-Backbone interact. energy: -0.003 local terms energy: -78.800068 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -218.448737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.448737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.464348 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.000 local terms energy: -72.401990 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -225.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.557820 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -61.712 Base-Backbone interact. energy: -0.194 local terms energy: -64.483269 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -208.855906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.855906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.898494 (E_RNA) where: Base-Base interactions energy: -140.053 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.100 local terms energy: -68.745967 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -215.727134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.727134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.727134 (E_RNA) where: Base-Base interactions energy: -144.334 where: short stacking energy: -61.260 Base-Backbone interact. energy: -0.094 local terms energy: -71.299213 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.150000 Total energy: -189.054970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.497845 (E_RNA) where: Base-Base interactions energy: -118.341 where: short stacking energy: -55.063 Base-Backbone interact. energy: -0.120 local terms energy: -71.036421 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -148.900172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.900172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.083858 (E_RNA) where: Base-Base interactions energy: -85.781 where: short stacking energy: -38.971 Base-Backbone interact. energy: -0.105 local terms energy: -63.198000 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -142.286183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.286183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.394653 (E_RNA) where: Base-Base interactions energy: -81.887 where: short stacking energy: -33.142 Base-Backbone interact. energy: -0.174 local terms energy: -60.334225 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -143.107136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.107136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.145168 (E_RNA) where: Base-Base interactions energy: -89.070 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.136 local terms energy: -53.939036 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -130.579621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.579621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.592158 (E_RNA) where: Base-Base interactions energy: -71.000 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.127 local terms energy: -59.465646 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -234.984703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.984703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024634 (E_RNA) where: Base-Base interactions energy: -166.669 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.272 local terms energy: -68.083523 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -217.937444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.937444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.103558 (E_RNA) where: Base-Base interactions energy: -143.280 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.775 local terms energy: -74.048582 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -223.994716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.994716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.030214 (E_RNA) where: Base-Base interactions energy: -146.419 where: short stacking energy: -59.248 Base-Backbone interact. energy: -0.235 local terms energy: -77.376524 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -204.603011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.782681 (E_RNA) where: Base-Base interactions energy: -135.641 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.133 local terms energy: -69.008274 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -214.290887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.290887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290887 (E_RNA) where: Base-Base interactions energy: -137.976 where: short stacking energy: -57.317 Base-Backbone interact. energy: 0.739 local terms energy: -77.054570 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 1.150000 Total energy: -162.428471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.428471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.428471 (E_RNA) where: Base-Base interactions energy: -101.660 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.064 local terms energy: -60.704705 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -149.857898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.857898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.888283 (E_RNA) where: Base-Base interactions energy: -89.630 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.018 local terms energy: -60.239932 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -167.823422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.823422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.943287 (E_RNA) where: Base-Base interactions energy: -106.744 where: short stacking energy: -45.646 Base-Backbone interact. energy: 0.416 local terms energy: -61.614660 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -132.173624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.173624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.716524 (E_RNA) where: Base-Base interactions energy: -79.719 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.245 local terms energy: -52.753275 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -142.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.780209 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.325 local terms energy: -57.749507 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -233.568116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.568116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.568116 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -54.627 Base-Backbone interact. energy: -0.002 local terms energy: -72.112282 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 0.950000 Total energy: -226.780402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.822810 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -63.346 Base-Backbone interact. energy: -0.277 local terms energy: -75.205094 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -221.705697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.705697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758321 (E_RNA) where: Base-Base interactions energy: -143.553 where: short stacking energy: -56.754 Base-Backbone interact. energy: -0.652 local terms energy: -77.553257 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -209.472220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.472220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.785908 (E_RNA) where: Base-Base interactions energy: -132.884 where: short stacking energy: -55.518 Base-Backbone interact. energy: -0.051 local terms energy: -76.851089 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -179.166846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.166846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.376337 (E_RNA) where: Base-Base interactions energy: -118.419 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.084 local terms energy: -60.873262 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -155.657585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.657585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.892736 (E_RNA) where: Base-Base interactions energy: -94.832 where: short stacking energy: -46.653 Base-Backbone interact. energy: -0.744 local terms energy: -60.316307 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -150.258595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.258595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.305047 (E_RNA) where: Base-Base interactions energy: -88.529 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.664 local terms energy: -61.111751 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -149.750853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.750853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855863 (E_RNA) where: Base-Base interactions energy: -91.485 where: short stacking energy: -35.660 Base-Backbone interact. energy: 0.901 local terms energy: -59.272060 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -138.460010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.460010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.570810 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -41.843 Base-Backbone interact. energy: -0.063 local terms energy: -57.189553 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -134.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.535864 (E_RNA) where: Base-Base interactions energy: -76.469 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.142 local terms energy: -57.924680 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -219.622269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.622269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.710811 (E_RNA) where: Base-Base interactions energy: -147.331 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.447 local terms energy: -71.932706 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -227.468725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468725 (E_RNA) where: Base-Base interactions energy: -155.703 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.062 local terms energy: -71.702961 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -199.681603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.681603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140304 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.011 local terms energy: -64.143162 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -217.446334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.446334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.496364 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.886 local terms energy: -68.007107 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -194.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.201692 (E_RNA) where: Base-Base interactions energy: -123.023 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.008 local terms energy: -71.169853 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -149.716745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.716745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.716745 (E_RNA) where: Base-Base interactions energy: -89.983 where: short stacking energy: -44.284 Base-Backbone interact. energy: -0.798 local terms energy: -58.935795 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -146.520568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.520568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.973796 (E_RNA) where: Base-Base interactions energy: -88.403 where: short stacking energy: -46.289 Base-Backbone interact. energy: -0.341 local terms energy: -58.230077 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -1.172 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -155.791216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.791216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.916635 (E_RNA) where: Base-Base interactions energy: -91.981 where: short stacking energy: -36.153 Base-Backbone interact. energy: -0.152 local terms energy: -63.784017 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -142.321367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.321367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.388855 (E_RNA) where: Base-Base interactions energy: -84.896 where: short stacking energy: -34.860 Base-Backbone interact. energy: -0.042 local terms energy: -57.450381 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -132.443858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.443858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.456595 (E_RNA) where: Base-Base interactions energy: -75.453 where: short stacking energy: -33.516 Base-Backbone interact. energy: -0.059 local terms energy: -56.943978 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -224.446388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.446388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548191 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -51.938 Base-Backbone interact. energy: -0.905 local terms energy: -68.545949 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -226.539188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.539188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.539188 (E_RNA) where: Base-Base interactions energy: -148.213 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.092 local terms energy: -78.234289 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -209.138008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.138008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375818 (E_RNA) where: Base-Base interactions energy: -142.659 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.023 local terms energy: -66.693237 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -8.242 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -213.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727449 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -54.913 Base-Backbone interact. energy: -0.181 local terms energy: -69.106973 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -184.952218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.952218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.200088 (E_RNA) where: Base-Base interactions energy: -113.157 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.008 local terms energy: -72.034984 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -150.942849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.942849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.279129 (E_RNA) where: Base-Base interactions energy: -88.065 where: short stacking energy: -43.551 Base-Backbone interact. energy: -0.104 local terms energy: -63.109736 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -146.608395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.608395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.697991 (E_RNA) where: Base-Base interactions energy: -89.232 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.277 local terms energy: -57.188701 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -144.109794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.109794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.245753 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -33.113 Base-Backbone interact. energy: -1.184 local terms energy: -55.681828 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -165.439084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.439084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.606608 (E_RNA) where: Base-Base interactions energy: -100.684 where: short stacking energy: -42.484 Base-Backbone interact. energy: -0.483 local terms energy: -64.440322 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -133.067774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.067774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.176843 (E_RNA) where: Base-Base interactions energy: -79.303 where: short stacking energy: -35.581 Base-Backbone interact. energy: -0.045 local terms energy: -53.829533 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -231.247121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.351422 (E_RNA) where: Base-Base interactions energy: -155.603 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.690 local terms energy: -75.057974 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -229.248671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.248671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.312141 (E_RNA) where: Base-Base interactions energy: -153.587 where: short stacking energy: -64.150 Base-Backbone interact. energy: -0.483 local terms energy: -75.242474 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -219.732883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.732883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.823336 (E_RNA) where: Base-Base interactions energy: -152.177 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.011 local terms energy: -67.635354 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -199.552047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.552047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.676630 (E_RNA) where: Base-Base interactions energy: -134.762 where: short stacking energy: -53.143 Base-Backbone interact. energy: -0.224 local terms energy: -64.690999 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -202.150070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.150070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.439397 (E_RNA) where: Base-Base interactions energy: -141.068 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.010 local terms energy: -61.361046 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -159.908001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.908001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.926006 (E_RNA) where: Base-Base interactions energy: -99.987 where: short stacking energy: -43.117 Base-Backbone interact. energy: 0.175 local terms energy: -60.114607 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -139.643491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.643491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.742115 (E_RNA) where: Base-Base interactions energy: -83.181 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.074 local terms energy: -56.487602 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -137.376420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.376420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.377590 (E_RNA) where: Base-Base interactions energy: -85.381 where: short stacking energy: -39.124 Base-Backbone interact. energy: -0.441 local terms energy: -51.555414 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -139.748267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.748267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.797774 (E_RNA) where: Base-Base interactions energy: -80.490 where: short stacking energy: -37.925 Base-Backbone interact. energy: 0.310 local terms energy: -59.617201 where: bonds (distance) C4'-P energy: -8.556 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -128.944299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.944299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.846104 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.113 local terms energy: -59.361790 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -236.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.321293 (E_RNA) where: Base-Base interactions energy: -163.746 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.054 local terms energy: -72.520541 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -231.890372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.890372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.891063 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -60.355 Base-Backbone interact. energy: -0.022 local terms energy: -74.844880 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -230.145295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.145295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.209608 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.544 local terms energy: -72.645009 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -203.794035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.931442 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -59.973 Base-Backbone interact. energy: -0.083 local terms energy: -72.192146 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -204.607517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.607517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763656 (E_RNA) where: Base-Base interactions energy: -133.953 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.486 local terms energy: -70.324056 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -155.880459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.880459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.326972 (E_RNA) where: Base-Base interactions energy: -89.558 where: short stacking energy: -42.889 Base-Backbone interact. energy: -0.339 local terms energy: -66.430484 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -138.201450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.201450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.346693 (E_RNA) where: Base-Base interactions energy: -74.223 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.650 local terms energy: -63.474518 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -137.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.567244 (E_RNA) where: Base-Base interactions energy: -78.187 where: short stacking energy: -27.457 Base-Backbone interact. energy: -0.199 local terms energy: -59.180821 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -166.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.772838 (E_RNA) where: Base-Base interactions energy: -102.684 where: short stacking energy: -41.758 Base-Backbone interact. energy: -0.029 local terms energy: -64.059717 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -156.314194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.314194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.620440 (E_RNA) where: Base-Base interactions energy: -99.727 where: short stacking energy: -47.580 Base-Backbone interact. energy: -0.155 local terms energy: -56.738091 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -7.494 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -230.482311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.482311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.482844 (E_RNA) where: Base-Base interactions energy: -152.231 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.012 local terms energy: -78.240396 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -230.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.585490 (E_RNA) where: Base-Base interactions energy: -151.458 where: short stacking energy: -62.438 Base-Backbone interact. energy: -0.005 local terms energy: -79.122436 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -222.424984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.424984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463891 (E_RNA) where: Base-Base interactions energy: -150.748 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.147 local terms energy: -71.568436 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -212.370274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.370274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.508034 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -52.937 Base-Backbone interact. energy: -0.015 local terms energy: -68.347741 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -211.585509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.585509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858331 (E_RNA) where: Base-Base interactions energy: -145.422 where: short stacking energy: -56.428 Base-Backbone interact. energy: -0.035 local terms energy: -66.401327 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -170.009288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.009288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.009288 (E_RNA) where: Base-Base interactions energy: -103.315 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.099 local terms energy: -66.594916 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.200000 Total energy: -149.978260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.978260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.978260 (E_RNA) where: Base-Base interactions energy: -91.686 where: short stacking energy: -38.347 Base-Backbone interact. energy: -0.004 local terms energy: -58.287676 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -146.584547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.584547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.725780 (E_RNA) where: Base-Base interactions energy: -98.294 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.172 local terms energy: -48.259549 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -136.298707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.298707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.372066 (E_RNA) where: Base-Base interactions energy: -89.797 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.352 local terms energy: -46.223103 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -4.495 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -131.914994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.914994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.637928 (E_RNA) where: Base-Base interactions energy: -78.553 where: short stacking energy: -35.828 Base-Backbone interact. energy: -0.031 local terms energy: -54.053862 where: bonds (distance) C4'-P energy: -9.840 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -233.771220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.771220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791067 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -61.302 Base-Backbone interact. energy: 0.150 local terms energy: -72.464886 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -224.031910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.189438 (E_RNA) where: Base-Base interactions energy: -147.298 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.087 local terms energy: -76.804435 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -219.441636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.441636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.594135 (E_RNA) where: Base-Base interactions energy: -142.314 where: short stacking energy: -52.035 Base-Backbone interact. energy: 0.396 local terms energy: -77.676097 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -214.452470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.452470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.848286 (E_RNA) where: Base-Base interactions energy: -142.373 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.003 local terms energy: -72.472532 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -211.651511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.651511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.832292 (E_RNA) where: Base-Base interactions energy: -140.032 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.029 local terms energy: -71.770669 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -156.998068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.998068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.120403 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -49.564 Base-Backbone interact. energy: -0.088 local terms energy: -68.072377 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -162.244800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.244800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.284071 (E_RNA) where: Base-Base interactions energy: -101.953 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.454 local terms energy: -59.876725 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -141.894580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.894580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.945508 (E_RNA) where: Base-Base interactions energy: -78.720 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.064 local terms energy: -63.161785 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -136.178243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.178243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.637850 (E_RNA) where: Base-Base interactions energy: -87.229 where: short stacking energy: -49.768 Base-Backbone interact. energy: 0.314 local terms energy: -49.722921 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -141.803279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.803279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.919924 (E_RNA) where: Base-Base interactions energy: -81.648 where: short stacking energy: -39.571 Base-Backbone interact. energy: -0.816 local terms energy: -59.455081 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -234.351728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.351728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.456074 (E_RNA) where: Base-Base interactions energy: -158.281 where: short stacking energy: -68.948 Base-Backbone interact. energy: 0.101 local terms energy: -76.276387 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -225.926076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.958905 (E_RNA) where: Base-Base interactions energy: -152.486 where: short stacking energy: -65.294 Base-Backbone interact. energy: -0.176 local terms energy: -73.297007 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -223.403995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.403995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.526701 (E_RNA) where: Base-Base interactions energy: -144.224 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.495 local terms energy: -78.807520 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -205.925923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.149954 (E_RNA) where: Base-Base interactions energy: -130.104 where: short stacking energy: -60.669 Base-Backbone interact. energy: -0.223 local terms energy: -75.823737 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -206.603663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.603663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651081 (E_RNA) where: Base-Base interactions energy: -142.325 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.002 local terms energy: -64.324142 where: bonds (distance) C4'-P energy: -7.796 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -160.142824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.142824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.160361 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -44.032 Base-Backbone interact. energy: -0.042 local terms energy: -60.751517 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -143.182983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.182983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.230204 (E_RNA) where: Base-Base interactions energy: -87.254 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.153 local terms energy: -55.822653 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -144.997864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.997864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.997864 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -44.120 Base-Backbone interact. energy: -1.154 local terms energy: -52.454832 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.300000 Total energy: -141.476464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.476464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.610332 (E_RNA) where: Base-Base interactions energy: -91.654 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.084 local terms energy: -49.871897 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -141.257185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.257185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184101 (E_RNA) where: Base-Base interactions energy: -83.834 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.193 local terms energy: -58.157562 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -235.803954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.803954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807813 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -61.319 Base-Backbone interact. energy: -0.132 local terms energy: -85.170041 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -214.178850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.178850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205377 (E_RNA) where: Base-Base interactions energy: -137.260 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.098 local terms energy: -76.847877 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -218.981242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.981242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988602 (E_RNA) where: Base-Base interactions energy: -139.635 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.216 local terms energy: -79.137962 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -216.589209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.589209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.762706 (E_RNA) where: Base-Base interactions energy: -145.791 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.461 local terms energy: -70.510541 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -202.912715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.912715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.922986 (E_RNA) where: Base-Base interactions energy: -132.608 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.073 local terms energy: -70.242449 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -157.703663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.703663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.866012 (E_RNA) where: Base-Base interactions energy: -100.306 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.084 local terms energy: -57.476413 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -138.710093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.710093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.877569 (E_RNA) where: Base-Base interactions energy: -77.272 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.109 local terms energy: -61.496490 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -142.457024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.457024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.759801 (E_RNA) where: Base-Base interactions energy: -76.800 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.102 local terms energy: -65.857956 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -138.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231281 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -38.890 Base-Backbone interact. energy: -0.133 local terms energy: -58.558207 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -138.405761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.405761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.405761 (E_RNA) where: Base-Base interactions energy: -81.867 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.272 local terms energy: -56.266193 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: -0.000 (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: 388 Temperature: 0.900000 Total energy: -234.702107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.702107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801875 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -59.279 Base-Backbone interact. energy: -0.407 local terms energy: -81.484084 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -214.288426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.288426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.322141 (E_RNA) where: Base-Base interactions energy: -138.042 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.122 local terms energy: -76.158095 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -214.043236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.043236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.043236 (E_RNA) where: Base-Base interactions energy: -145.972 where: short stacking energy: -61.039 Base-Backbone interact. energy: -0.290 local terms energy: -67.781120 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.050000 Total energy: -203.007408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.007408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.156990 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.016 local terms energy: -69.252294 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -209.596495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.616423 (E_RNA) where: Base-Base interactions energy: -145.339 where: short stacking energy: -60.234 Base-Backbone interact. energy: 0.625 local terms energy: -64.902728 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -163.718767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.718767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.718767 (E_RNA) where: Base-Base interactions energy: -108.724 where: short stacking energy: -48.365 Base-Backbone interact. energy: -0.340 local terms energy: -54.655336 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -155.279782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.279782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387374 (E_RNA) where: Base-Base interactions energy: -91.484 where: short stacking energy: -54.325 Base-Backbone interact. energy: -0.008 local terms energy: -63.895105 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -132.785801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.785801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.785801 (E_RNA) where: Base-Base interactions energy: -77.449 where: short stacking energy: -25.964 Base-Backbone interact. energy: 1.059 local terms energy: -56.394853 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.300000 Total energy: -135.834300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.834300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.056395 (E_RNA) where: Base-Base interactions energy: -76.368 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.332 local terms energy: -59.356116 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -128.820274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.820274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.902082 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.619 local terms energy: -54.898417 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -231.445022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.445022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.445022 (E_RNA) where: Base-Base interactions energy: -166.397 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.100 local terms energy: -64.947958 where: bonds (distance) C4'-P energy: -5.225 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -209.195283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.199627 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -59.099 Base-Backbone interact. energy: -0.053 local terms energy: -77.698668 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -214.833916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.833916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900129 (E_RNA) where: Base-Base interactions energy: -141.155 where: short stacking energy: -62.734 Base-Backbone interact. energy: 0.053 local terms energy: -73.798217 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -215.324256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.324256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453977 (E_RNA) where: Base-Base interactions energy: -146.577 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.108 local terms energy: -68.768330 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -192.639159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.639159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.645150 (E_RNA) where: Base-Base interactions energy: -129.692 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.053 local terms energy: -62.900113 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -156.335227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.335227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.377616 (E_RNA) where: Base-Base interactions energy: -93.623 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.352 local terms energy: -62.402699 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -146.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.984280 (E_RNA) where: Base-Base interactions energy: -87.909 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.012 local terms energy: -59.063683 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -148.089312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.089312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.190010 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -38.734 Base-Backbone interact. energy: -0.328 local terms energy: -61.766697 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -139.056582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.056582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.292067 (E_RNA) where: Base-Base interactions energy: -91.393 where: short stacking energy: -38.505 Base-Backbone interact. energy: -0.311 local terms energy: -47.588310 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -132.268558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.268558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272078 (E_RNA) where: Base-Base interactions energy: -78.699 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.093 local terms energy: -53.479964 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -214.692407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.692407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.692407 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.729 local terms energy: -71.316143 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 0.950000 Total energy: -224.323551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.323551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.331800 (E_RNA) where: Base-Base interactions energy: -146.786 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.021 local terms energy: -77.524701 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -222.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.357511 (E_RNA) where: Base-Base interactions energy: -148.242 where: short stacking energy: -62.176 Base-Backbone interact. energy: 0.628 local terms energy: -74.743448 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -218.568493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.568493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.571769 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.001 local terms energy: -73.629678 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -154.310579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.310579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553479 (E_RNA) where: Base-Base interactions energy: -100.282 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.214 local terms energy: -54.057300 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -189.375245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.375245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.511814 (E_RNA) where: Base-Base interactions energy: -124.904 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.034 local terms energy: -64.573801 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -156.244624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.244624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.313967 (E_RNA) where: Base-Base interactions energy: -93.896 where: short stacking energy: -43.377 Base-Backbone interact. energy: 2.198 local terms energy: -64.615521 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -147.208606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.208606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.401593 (E_RNA) where: Base-Base interactions energy: -85.881 where: short stacking energy: -40.594 Base-Backbone interact. energy: -0.060 local terms energy: -61.459923 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -134.501700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.501700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.555963 (E_RNA) where: Base-Base interactions energy: -82.797 where: short stacking energy: -38.920 Base-Backbone interact. energy: -0.004 local terms energy: -51.755320 where: bonds (distance) C4'-P energy: -4.815 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -130.660783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.660783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.722539 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.590 local terms energy: -58.123118 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -225.963117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.963117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.963117 (E_RNA) where: Base-Base interactions energy: -148.578 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.700 local terms energy: -76.685404 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 0.950000 Total energy: -226.059377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.059377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.095881 (E_RNA) where: Base-Base interactions energy: -149.649 where: short stacking energy: -65.204 Base-Backbone interact. energy: -0.009 local terms energy: -76.437855 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -210.872413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.872413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.887165 (E_RNA) where: Base-Base interactions energy: -138.268 where: short stacking energy: -65.032 Base-Backbone interact. energy: 0.102 local terms energy: -72.721131 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -218.774437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.774437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.864418 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.253 local terms energy: -80.234435 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -159.254799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.254799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.280985 (E_RNA) where: Base-Base interactions energy: -92.774 where: short stacking energy: -51.523 Base-Backbone interact. energy: -0.107 local terms energy: -66.399510 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -152.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.066775 (E_RNA) where: Base-Base interactions energy: -89.343 where: short stacking energy: -47.107 Base-Backbone interact. energy: 0.228 local terms energy: -63.951492 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -161.709240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.709240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.040170 (E_RNA) where: Base-Base interactions energy: -101.111 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.087 local terms energy: -60.842171 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -152.980381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.980381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.120559 (E_RNA) where: Base-Base interactions energy: -85.969 where: short stacking energy: -41.227 Base-Backbone interact. energy: -0.061 local terms energy: -67.090403 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -132.066729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.066729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.596121 (E_RNA) where: Base-Base interactions energy: -81.307 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.520 local terms energy: -50.769377 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -141.472249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.472249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.482244 (E_RNA) where: Base-Base interactions energy: -82.754 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.594 local terms energy: -58.134212 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -226.681168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.681168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.800740 (E_RNA) where: Base-Base interactions energy: -148.498 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.003 local terms energy: -78.299636 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -235.774566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.774566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.790066 (E_RNA) where: Base-Base interactions energy: -156.666 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.006 local terms energy: -79.117950 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -214.603407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.603407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.660864 (E_RNA) where: Base-Base interactions energy: -144.662 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.584 local terms energy: -69.414057 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -207.623631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.623631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.657667 (E_RNA) where: Base-Base interactions energy: -142.496 where: short stacking energy: -63.293 Base-Backbone interact. energy: 0.502 local terms energy: -65.663419 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -153.006670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.006670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.242612 (E_RNA) where: Base-Base interactions energy: -92.942 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.251 local terms energy: -60.049700 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -141.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.227862 (E_RNA) where: Base-Base interactions energy: -84.784 where: short stacking energy: -44.455 Base-Backbone interact. energy: -0.948 local terms energy: -56.495381 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -216.478163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.478163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.499316 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -58.798 Base-Backbone interact. energy: -1.142 local terms energy: -74.155217 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -160.842742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.842742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.052177 (E_RNA) where: Base-Base interactions energy: -94.996 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.136 local terms energy: -65.920185 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -152.874826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.874826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.874826 (E_RNA) where: Base-Base interactions energy: -94.320 where: short stacking energy: -42.786 Base-Backbone interact. energy: -0.258 local terms energy: -58.296480 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.350000 Total energy: -130.466103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.466103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.880970 (E_RNA) where: Base-Base interactions energy: -68.692 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.484 local terms energy: -63.672748 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -237.054866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.054866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.067990 (E_RNA) where: Base-Base interactions energy: -161.536 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.088 local terms energy: -75.443898 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -219.742194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.742194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.745622 (E_RNA) where: Base-Base interactions energy: -144.627 where: short stacking energy: -62.546 Base-Backbone interact. energy: 2.217 local terms energy: -77.335468 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -225.450088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.450088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.703976 (E_RNA) where: Base-Base interactions energy: -160.034 where: short stacking energy: -61.813 Base-Backbone interact. energy: 0.095 local terms energy: -65.765082 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -211.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.658366 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -58.813 Base-Backbone interact. energy: -0.139 local terms energy: -76.320248 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -166.150902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.150902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.150902 (E_RNA) where: Base-Base interactions energy: -113.046 where: short stacking energy: -49.234 Base-Backbone interact. energy: -0.126 local terms energy: -52.978722 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.150000 Total energy: -194.256684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.256684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258185 (E_RNA) where: Base-Base interactions energy: -128.713 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.024 local terms energy: -65.521282 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -159.138906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.147539 (E_RNA) where: Base-Base interactions energy: -102.647 where: short stacking energy: -30.766 Base-Backbone interact. energy: -0.651 local terms energy: -55.849038 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -156.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.400458 (E_RNA) where: Base-Base interactions energy: -89.682 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.024 local terms energy: -66.693602 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -147.202569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.202569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.490424 (E_RNA) where: Base-Base interactions energy: -94.586 where: short stacking energy: -39.870 Base-Backbone interact. energy: -1.318 local terms energy: -51.587272 where: bonds (distance) C4'-P energy: -5.715 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -143.452818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.452818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.522345 (E_RNA) where: Base-Base interactions energy: -82.466 where: short stacking energy: -39.228 Base-Backbone interact. energy: 1.603 local terms energy: -62.660200 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -234.221685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.221685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.221685 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.333 local terms energy: -80.925745 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -223.354158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.354158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431498 (E_RNA) where: Base-Base interactions energy: -139.448 where: short stacking energy: -57.112 Base-Backbone interact. energy: 0.005 local terms energy: -83.989089 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -208.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.156909 (E_RNA) where: Base-Base interactions energy: -134.123 where: short stacking energy: -57.106 Base-Backbone interact. energy: -0.057 local terms energy: -73.976398 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -197.331287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.331287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359340 (E_RNA) where: Base-Base interactions energy: -127.574 where: short stacking energy: -61.598 Base-Backbone interact. energy: -0.438 local terms energy: -69.347404 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -205.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.539169 (E_RNA) where: Base-Base interactions energy: -142.773 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.582 local terms energy: -62.184928 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -156.105704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.105704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.165873 (E_RNA) where: Base-Base interactions energy: -95.568 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.168 local terms energy: -60.429848 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -159.059605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.059605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.271173 (E_RNA) where: Base-Base interactions energy: -102.558 where: short stacking energy: -34.763 Base-Backbone interact. energy: 1.862 local terms energy: -58.575039 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -139.161284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.161284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.287289 (E_RNA) where: Base-Base interactions energy: -79.929 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.225 local terms energy: -59.134104 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -171.168306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.168306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.233273 (E_RNA) where: Base-Base interactions energy: -106.014 where: short stacking energy: -48.949 Base-Backbone interact. energy: 0.912 local terms energy: -66.131156 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -135.160937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.160937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.208121 (E_RNA) where: Base-Base interactions energy: -76.479 where: short stacking energy: -32.632 Base-Backbone interact. energy: -0.120 local terms energy: -58.608947 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -234.028643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.028643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.053052 (E_RNA) where: Base-Base interactions energy: -162.103 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.009 local terms energy: -71.941054 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -237.842724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.873600 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.508 local terms energy: -83.440028 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -214.321384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.321384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.423586 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.018 local terms energy: -70.623370 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -197.309988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.309988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.471810 (E_RNA) where: Base-Base interactions energy: -131.689 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.134 local terms energy: -65.648666 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -165.530542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.530542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.558880 (E_RNA) where: Base-Base interactions energy: -99.389 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.099 local terms energy: -66.070888 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -164.210995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.210995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.242672 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.000 local terms energy: -75.265156 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -149.295738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.295738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.295738 (E_RNA) where: Base-Base interactions energy: -87.303 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.341 local terms energy: -61.651436 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 1.250000 Total energy: -152.068021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.068021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.140942 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -36.161 Base-Backbone interact. energy: 0.356 local terms energy: -61.258484 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -132.459241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.459241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641113 (E_RNA) where: Base-Base interactions energy: -78.410 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.145 local terms energy: -54.086800 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -3.014 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -139.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.661511 (E_RNA) where: Base-Base interactions energy: -82.691 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.690 local terms energy: -56.280440 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -233.492707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.492707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.819359 (E_RNA) where: Base-Base interactions energy: -159.285 where: short stacking energy: -66.391 Base-Backbone interact. energy: -0.032 local terms energy: -74.502373 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -225.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.905700 (E_RNA) where: Base-Base interactions energy: -155.839 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.165 local terms energy: -69.902414 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -214.820594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.820594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.820594 (E_RNA) where: Base-Base interactions energy: -145.051 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.400 local terms energy: -69.370132 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: -0.000 (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: 396 Temperature: 1.050000 Total energy: -202.243302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.243302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.337247 (E_RNA) where: Base-Base interactions energy: -130.914 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.283 local terms energy: -71.140924 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -168.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.809669 (E_RNA) where: Base-Base interactions energy: -97.795 where: short stacking energy: -45.057 Base-Backbone interact. energy: -0.793 local terms energy: -70.221895 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -159.160459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.160459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.332046 (E_RNA) where: Base-Base interactions energy: -101.189 where: short stacking energy: -45.383 Base-Backbone interact. energy: 0.782 local terms energy: -58.924701 where: bonds (distance) C4'-P energy: -7.267 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -153.756195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.756195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.789384 (E_RNA) where: Base-Base interactions energy: -97.893 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.128 local terms energy: -55.768115 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -134.233525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.233525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.338012 (E_RNA) where: Base-Base interactions energy: -89.227 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.878 local terms energy: -44.232897 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -132.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.529518 (E_RNA) where: Base-Base interactions energy: -71.417 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.291 local terms energy: -60.821559 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -135.918275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.918275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.033475 (E_RNA) where: Base-Base interactions energy: -77.071 where: short stacking energy: -29.450 Base-Backbone interact. energy: -2.511 local terms energy: -56.451622 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -234.916702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916702 (E_RNA) where: Base-Base interactions energy: -154.759 where: short stacking energy: -61.633 Base-Backbone interact. energy: -0.008 local terms energy: -80.149584 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -228.058362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.227568 (E_RNA) where: Base-Base interactions energy: -152.947 where: short stacking energy: -68.395 Base-Backbone interact. energy: 0.067 local terms energy: -75.347674 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -214.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702889 (E_RNA) where: Base-Base interactions energy: -142.031 where: short stacking energy: -52.106 Base-Backbone interact. energy: -0.091 local terms energy: -72.581737 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -210.437286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.437286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.531087 (E_RNA) where: Base-Base interactions energy: -138.564 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.005 local terms energy: -71.962051 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -163.863302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.863302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.891293 (E_RNA) where: Base-Base interactions energy: -100.870 where: short stacking energy: -46.145 Base-Backbone interact. energy: 2.100 local terms energy: -65.121037 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -149.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.815773 (E_RNA) where: Base-Base interactions energy: -87.169 where: short stacking energy: -39.799 Base-Backbone interact. energy: -0.265 local terms energy: -62.381598 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -142.338775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.338775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.440656 (E_RNA) where: Base-Base interactions energy: -81.081 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.229 local terms energy: -61.130595 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -141.179332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.179332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.268229 (E_RNA) where: Base-Base interactions energy: -77.939 where: short stacking energy: -31.694 Base-Backbone interact. energy: -0.136 local terms energy: -63.192373 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -131.773172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.773172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.870504 (E_RNA) where: Base-Base interactions energy: -82.117 where: short stacking energy: -38.547 Base-Backbone interact. energy: 1.045 local terms energy: -50.798165 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -137.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.386764 (E_RNA) where: Base-Base interactions energy: -78.372 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.014 local terms energy: -59.001601 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -234.158563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.158563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.230097 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.051 local terms energy: -78.202175 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -225.391293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.391293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550967 (E_RNA) where: Base-Base interactions energy: -149.061 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.023 local terms energy: -76.467588 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -215.470029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.470029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.689557 (E_RNA) where: Base-Base interactions energy: -136.973 where: short stacking energy: -60.165 Base-Backbone interact. energy: -0.014 local terms energy: -78.702315 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -187.861418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.861418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.863442 (E_RNA) where: Base-Base interactions energy: -121.529 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.042 local terms energy: -66.293049 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -159.881413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.881413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.970403 (E_RNA) where: Base-Base interactions energy: -101.699 where: short stacking energy: -42.657 Base-Backbone interact. energy: -0.225 local terms energy: -58.046176 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -153.600321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.600321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.227600 (E_RNA) where: Base-Base interactions energy: -95.182 where: short stacking energy: -39.435 Base-Backbone interact. energy: -0.314 local terms energy: -58.731913 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -153.447126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.447126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.609384 (E_RNA) where: Base-Base interactions energy: -79.963 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.114 local terms energy: -73.532402 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -149.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.678510 (E_RNA) where: Base-Base interactions energy: -89.131 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.173 local terms energy: -60.374078 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -140.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.209071 (E_RNA) where: Base-Base interactions energy: -79.734 where: short stacking energy: -38.329 Base-Backbone interact. energy: -0.199 local terms energy: -60.275738 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -133.640159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.640159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.737556 (E_RNA) where: Base-Base interactions energy: -76.135 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.090 local terms energy: -57.512576 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -238.320426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.320426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.322882 (E_RNA) where: Base-Base interactions energy: -156.357 where: short stacking energy: -60.968 Base-Backbone interact. energy: -1.019 local terms energy: -80.946778 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -226.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.901820 (E_RNA) where: Base-Base interactions energy: -151.325 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.072 local terms energy: -75.504484 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -211.720049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.720049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.732936 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.390 local terms energy: -73.211199 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -208.092129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241037 (E_RNA) where: Base-Base interactions energy: -137.175 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.599 local terms energy: -70.466225 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -195.813443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.827565 (E_RNA) where: Base-Base interactions energy: -126.028 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.843 local terms energy: -68.956801 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -176.823833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.823833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.970655 (E_RNA) where: Base-Base interactions energy: -112.090 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.664 local terms energy: -64.217028 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -153.483413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.483413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.761380 (E_RNA) where: Base-Base interactions energy: -84.479 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.121 local terms energy: -69.161135 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -146.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.331804 (E_RNA) where: Base-Base interactions energy: -85.804 where: short stacking energy: -37.682 Base-Backbone interact. energy: -0.442 local terms energy: -60.085826 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -141.362392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.362392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.534075 (E_RNA) where: Base-Base interactions energy: -75.926 where: short stacking energy: -38.750 Base-Backbone interact. energy: -0.294 local terms energy: -65.314207 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -139.611451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.611451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.693667 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -34.654 Base-Backbone interact. energy: -0.438 local terms energy: -49.980168 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -228.057591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.057591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155618 (E_RNA) where: Base-Base interactions energy: -150.178 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.663 local terms energy: -77.314405 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -234.793806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.793806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.793806 (E_RNA) where: Base-Base interactions energy: -148.788 where: short stacking energy: -61.486 Base-Backbone interact. energy: -0.193 local terms energy: -85.812341 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -214.283667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.283667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.283667 (E_RNA) where: Base-Base interactions energy: -136.801 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.254 local terms energy: -77.228471 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -216.797184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.797184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.797184 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -59.546 Base-Backbone interact. energy: -0.635 local terms energy: -68.580091 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.100000 Total energy: -203.572541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.572541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.677679 (E_RNA) where: Base-Base interactions energy: -132.888 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.400 local terms energy: -70.389465 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -193.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.364432 (E_RNA) where: Base-Base interactions energy: -130.239 where: short stacking energy: -58.122 Base-Backbone interact. energy: -0.085 local terms energy: -63.040730 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -8.587 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -153.913266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.913266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.995130 (E_RNA) where: Base-Base interactions energy: -86.930 where: short stacking energy: -43.155 Base-Backbone interact. energy: -0.021 local terms energy: -67.044628 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -11.956 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -179.681045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.681045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.777244 (E_RNA) where: Base-Base interactions energy: -108.199 where: short stacking energy: -46.539 Base-Backbone interact. energy: -0.216 local terms energy: -71.362134 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -146.826173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.826173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.058567 (E_RNA) where: Base-Base interactions energy: -87.559 where: short stacking energy: -44.987 Base-Backbone interact. energy: 0.002 local terms energy: -59.501897 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -137.417935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.417935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.588706 (E_RNA) where: Base-Base interactions energy: -78.756 where: short stacking energy: -35.847 Base-Backbone interact. energy: 1.270 local terms energy: -60.102605 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -3.435 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -219.594078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.594078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.623795 (E_RNA) where: Base-Base interactions energy: -146.301 where: short stacking energy: -65.312 Base-Backbone interact. energy: 0.038 local terms energy: -73.361597 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -232.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.607141 (E_RNA) where: Base-Base interactions energy: -149.708 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.015 local terms energy: -82.883798 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -224.137342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.137342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.220879 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -61.340 Base-Backbone interact. energy: 1.732 local terms energy: -77.472709 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -219.765201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.765201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.793403 (E_RNA) where: Base-Base interactions energy: -149.616 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.243 local terms energy: -69.934348 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -204.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681376 (E_RNA) where: Base-Base interactions energy: -133.904 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.572 local terms energy: -70.204931 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -176.861225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.861225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.179419 (E_RNA) where: Base-Base interactions energy: -103.000 where: short stacking energy: -54.329 Base-Backbone interact. energy: -0.073 local terms energy: -74.106106 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -153.274713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.274713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.499254 (E_RNA) where: Base-Base interactions energy: -94.430 where: short stacking energy: -47.304 Base-Backbone interact. energy: -1.341 local terms energy: -57.728375 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -142.618693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.618693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.632110 (E_RNA) where: Base-Base interactions energy: -84.434 where: short stacking energy: -35.765 Base-Backbone interact. energy: -0.658 local terms energy: -57.539613 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -160.685194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.685194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.738762 (E_RNA) where: Base-Base interactions energy: -93.938 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.002 local terms energy: -71.797879 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -129.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.644467 (E_RNA) where: Base-Base interactions energy: -70.091 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.163 local terms energy: -59.390044 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -229.170109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.170109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.239707 (E_RNA) where: Base-Base interactions energy: -149.035 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.001 local terms energy: -80.204100 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -231.317018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.317018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.347195 (E_RNA) where: Base-Base interactions energy: -152.326 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.004 local terms energy: -79.017071 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -213.378467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.378467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.390247 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.034 local terms energy: -73.883933 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -218.542951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554919 (E_RNA) where: Base-Base interactions energy: -146.283 where: short stacking energy: -61.204 Base-Backbone interact. energy: 0.382 local terms energy: -72.654586 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -217.906718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.906718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.925193 (E_RNA) where: Base-Base interactions energy: -140.296 where: short stacking energy: -55.446 Base-Backbone interact. energy: 1.329 local terms energy: -78.958366 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -164.194701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.194701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.304217 (E_RNA) where: Base-Base interactions energy: -102.864 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.321 local terms energy: -61.119165 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -6.574 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -173.531492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.531492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.531492 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -51.370 Base-Backbone interact. energy: 0.268 local terms energy: -70.090462 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -146.680884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.680884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.867124 (E_RNA) where: Base-Base interactions energy: -85.784 where: short stacking energy: -45.558 Base-Backbone interact. energy: 1.517 local terms energy: -62.600156 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -139.596422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.596422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652192 (E_RNA) where: Base-Base interactions energy: -80.562 where: short stacking energy: -37.471 Base-Backbone interact. energy: -0.053 local terms energy: -59.037460 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -2.008 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -148.656561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.656561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.798125 (E_RNA) where: Base-Base interactions energy: -86.992 where: short stacking energy: -42.094 Base-Backbone interact. energy: 3.160 local terms energy: -64.967055 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -231.710980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.744821 (E_RNA) where: Base-Base interactions energy: -148.063 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.038 local terms energy: -83.643722 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -233.329761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354187 (E_RNA) where: Base-Base interactions energy: -159.540 where: short stacking energy: -63.000 Base-Backbone interact. energy: -1.023 local terms energy: -72.791197 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -212.749263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.749263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.804336 (E_RNA) where: Base-Base interactions energy: -133.515 where: short stacking energy: -60.096 Base-Backbone interact. energy: -0.111 local terms energy: -79.178208 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -217.099414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.159234 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -63.790 Base-Backbone interact. energy: -0.204 local terms energy: -67.228912 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -208.638074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.638074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638074 (E_RNA) where: Base-Base interactions energy: -137.809 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.072 local terms energy: -70.757591 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.150000 Total energy: -150.171938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.171938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.197054 (E_RNA) where: Base-Base interactions energy: -95.128 where: short stacking energy: -42.731 Base-Backbone interact. energy: -0.011 local terms energy: -55.058189 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -149.153686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.153686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.153686 (E_RNA) where: Base-Base interactions energy: -93.086 where: short stacking energy: -36.721 Base-Backbone interact. energy: -0.038 local terms energy: -56.029618 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -151.708582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.708582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.774144 (E_RNA) where: Base-Base interactions energy: -100.843 where: short stacking energy: -47.425 Base-Backbone interact. energy: -0.214 local terms energy: -50.716742 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -136.294471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.294471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.504842 (E_RNA) where: Base-Base interactions energy: -82.385 where: short stacking energy: -40.344 Base-Backbone interact. energy: 0.577 local terms energy: -54.696780 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -133.802626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.802626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.802626 (E_RNA) where: Base-Base interactions energy: -72.385 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.198 local terms energy: -61.219278 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -232.553003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553003 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.126 local terms energy: -75.794439 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -227.920581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.920581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.194470 (E_RNA) where: Base-Base interactions energy: -153.530 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.004 local terms energy: -74.660594 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -228.189753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.189753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.218122 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.118 local terms energy: -69.309620 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -210.075198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.264354 (E_RNA) where: Base-Base interactions energy: -138.580 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.599 local terms energy: -71.085872 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -211.533863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.533863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847559 (E_RNA) where: Base-Base interactions energy: -137.044 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.000 local terms energy: -74.803312 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -161.361141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.361141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.738483 (E_RNA) where: Base-Base interactions energy: -104.161 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.277 local terms energy: -57.300418 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -159.046369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.046369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.098580 (E_RNA) where: Base-Base interactions energy: -95.150 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.876 local terms energy: -63.072409 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -143.037963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.037963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.083792 (E_RNA) where: Base-Base interactions energy: -88.081 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.112 local terms energy: -54.890118 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -121.906192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.906192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.191273 (E_RNA) where: Base-Base interactions energy: -71.298 where: short stacking energy: -33.972 Base-Backbone interact. energy: 0.340 local terms energy: -51.232939 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -136.537554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.537554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.615752 (E_RNA) where: Base-Base interactions energy: -83.898 where: short stacking energy: -29.540 Base-Backbone interact. energy: 0.529 local terms energy: -53.246988 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -234.553432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.553432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.616299 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -62.741 Base-Backbone interact. energy: -0.176 local terms energy: -81.993188 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -233.516836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.562892 (E_RNA) where: Base-Base interactions energy: -163.415 where: short stacking energy: -54.594 Base-Backbone interact. energy: -0.564 local terms energy: -69.583321 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -221.963639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.963639 (E_RNA) where: Base-Base interactions energy: -151.498 where: short stacking energy: -65.940 Base-Backbone interact. energy: -0.060 local terms energy: -70.405747 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -219.316946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.316946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.450937 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.004 local terms energy: -77.453157 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -211.455820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.455820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.510491 (E_RNA) where: Base-Base interactions energy: -135.811 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.052 local terms energy: -75.647268 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -160.673719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.673719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.763497 (E_RNA) where: Base-Base interactions energy: -99.536 where: short stacking energy: -51.208 Base-Backbone interact. energy: 2.419 local terms energy: -63.646263 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -150.361513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.361513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451491 (E_RNA) where: Base-Base interactions energy: -92.971 where: short stacking energy: -43.170 Base-Backbone interact. energy: -0.020 local terms energy: -57.460358 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -150.898329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.898329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.926229 (E_RNA) where: Base-Base interactions energy: -94.184 where: short stacking energy: -44.023 Base-Backbone interact. energy: -0.104 local terms energy: -56.638425 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -139.911601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.911601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.911601 (E_RNA) where: Base-Base interactions energy: -78.906 where: short stacking energy: -38.261 Base-Backbone interact. energy: -0.065 local terms energy: -60.940862 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.350000 Total energy: -136.958276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.981468 (E_RNA) where: Base-Base interactions energy: -75.940 where: short stacking energy: -39.484 Base-Backbone interact. energy: 0.586 local terms energy: -61.627239 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -233.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.115835 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.126 local terms energy: -80.790981 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -220.231321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.231321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.288950 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.091 local terms energy: -74.007089 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -222.571842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.571842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.639411 (E_RNA) where: Base-Base interactions energy: -153.856 where: short stacking energy: -58.603 Base-Backbone interact. energy: 1.321 local terms energy: -70.104571 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -218.020046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.020046 (E_RNA) where: Base-Base interactions energy: -141.224 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.095 local terms energy: -76.701264 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -203.600112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.600112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.600112 (E_RNA) where: Base-Base interactions energy: -133.229 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.001 local terms energy: -70.369693 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: -0.000 (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: 406 Temperature: 1.150000 Total energy: -157.235339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.235339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.235339 (E_RNA) where: Base-Base interactions energy: -89.778 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.329 local terms energy: -67.127962 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -159.756178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.756178 (E_RNA) where: Base-Base interactions energy: -94.339 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.011 local terms energy: -65.405611 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.250000 Total energy: -147.102270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.102270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.409889 (E_RNA) where: Base-Base interactions energy: -97.467 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.101 local terms energy: -49.841996 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -140.360837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.271455 (E_RNA) where: Base-Base interactions energy: -84.019 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.091 local terms energy: -57.160996 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -3.654 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.911 (S_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: 406 Temperature: 1.350000 Total energy: -136.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.101621 (E_RNA) where: Base-Base interactions energy: -81.291 where: short stacking energy: -30.801 Base-Backbone interact. energy: 0.377 local terms energy: -55.187961 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -234.085253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.085253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.085253 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -51.386 Base-Backbone interact. energy: -0.012 local terms energy: -80.801623 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -235.334697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.334697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.569461 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.098 local terms energy: -79.110072 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -225.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.527830 (E_RNA) where: Base-Base interactions energy: -143.917 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.082 local terms energy: -81.528690 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -212.277143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.277143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.305368 (E_RNA) where: Base-Base interactions energy: -148.438 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.292 local terms energy: -63.575384 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -208.082034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.082034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.120923 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -61.353 Base-Backbone interact. energy: -0.028 local terms energy: -70.908392 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -152.451831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.451831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.553384 (E_RNA) where: Base-Base interactions energy: -99.767 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.344 local terms energy: -52.441606 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -151.716769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.716769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.934652 (E_RNA) where: Base-Base interactions energy: -97.488 where: short stacking energy: -47.945 Base-Backbone interact. energy: -0.003 local terms energy: -54.443684 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -0.777 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -144.559745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.559745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.560163 (E_RNA) where: Base-Base interactions energy: -84.109 where: short stacking energy: -36.920 Base-Backbone interact. energy: -0.064 local terms energy: -60.387314 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.300000 Total energy: -149.219290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.219290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.528942 (E_RNA) where: Base-Base interactions energy: -91.887 where: short stacking energy: -48.414 Base-Backbone interact. energy: -0.274 local terms energy: -57.367597 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -138.331051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.331051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.490360 (E_RNA) where: Base-Base interactions energy: -76.993 where: short stacking energy: -26.492 Base-Backbone interact. energy: -0.260 local terms energy: -61.236590 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -236.542680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.542680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.542680 (E_RNA) where: Base-Base interactions energy: -165.711 where: short stacking energy: -57.352 Base-Backbone interact. energy: 0.111 local terms energy: -70.941903 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -227.255881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.323778 (E_RNA) where: Base-Base interactions energy: -145.204 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.576 local terms energy: -81.544424 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -225.775283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.775283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792746 (E_RNA) where: Base-Base interactions energy: -148.222 where: short stacking energy: -59.971 Base-Backbone interact. energy: -0.004 local terms energy: -77.566848 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -199.016830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.016830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.016830 (E_RNA) where: Base-Base interactions energy: -129.650 where: short stacking energy: -53.202 Base-Backbone interact. energy: -0.104 local terms energy: -69.262668 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 1.100000 Total energy: -209.335306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.335306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.335684 (E_RNA) where: Base-Base interactions energy: -146.321 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.054 local terms energy: -62.960445 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -157.966458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.966458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.052144 (E_RNA) where: Base-Base interactions energy: -100.535 where: short stacking energy: -52.575 Base-Backbone interact. energy: -0.041 local terms energy: -57.476311 where: bonds (distance) C4'-P energy: -8.666 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -147.841724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.841724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.030971 (E_RNA) where: Base-Base interactions energy: -82.561 where: short stacking energy: -44.841 Base-Backbone interact. energy: -0.018 local terms energy: -65.452090 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -148.353470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.353470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.650698 (E_RNA) where: Base-Base interactions energy: -84.868 where: short stacking energy: -39.171 Base-Backbone interact. energy: -0.120 local terms energy: -63.661834 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -134.516900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.516900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.919565 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.516 local terms energy: -64.941811 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -133.636765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.636765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.742019 (E_RNA) where: Base-Base interactions energy: -74.162 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.141 local terms energy: -59.438219 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -240.309842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.359756 (E_RNA) where: Base-Base interactions energy: -158.142 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.133 local terms energy: -82.085178 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -223.587993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.684555 (E_RNA) where: Base-Base interactions energy: -162.045 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.033 local terms energy: -61.606523 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -223.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.669051 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.006 local terms energy: -80.589296 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.050000 Total energy: -207.735223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791303 (E_RNA) where: Base-Base interactions energy: -130.675 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.271 local terms energy: -76.845419 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -201.341381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.341381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357080 (E_RNA) where: Base-Base interactions energy: -131.080 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.035 local terms energy: -70.241797 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -173.414528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.414528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.433591 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -43.167 Base-Backbone interact. energy: -0.272 local terms energy: -52.943682 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -139.413890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.413890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.489201 (E_RNA) where: Base-Base interactions energy: -75.561 where: short stacking energy: -32.478 Base-Backbone interact. energy: -0.321 local terms energy: -63.607522 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -138.119719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.119719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.168954 (E_RNA) where: Base-Base interactions energy: -77.877 where: short stacking energy: -39.517 Base-Backbone interact. energy: -0.808 local terms energy: -59.484700 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -142.682734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.682734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.719050 (E_RNA) where: Base-Base interactions energy: -87.280 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.830 local terms energy: -54.609476 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -134.264947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.264947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.323701 (E_RNA) where: Base-Base interactions energy: -79.417 where: short stacking energy: -38.069 Base-Backbone interact. energy: -0.097 local terms energy: -54.808988 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -232.626677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.626677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.725253 (E_RNA) where: Base-Base interactions energy: -149.787 where: short stacking energy: -57.727 Base-Backbone interact. energy: -1.701 local terms energy: -81.237246 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -229.619935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.619935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.704709 (E_RNA) where: Base-Base interactions energy: -155.116 where: short stacking energy: -55.507 Base-Backbone interact. energy: -0.014 local terms energy: -74.574747 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -224.168540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.168540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170453 (E_RNA) where: Base-Base interactions energy: -148.147 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.429 local terms energy: -75.594467 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -213.333627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.333627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.379821 (E_RNA) where: Base-Base interactions energy: -138.601 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.525 local terms energy: -74.253078 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -182.112129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.112129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.118687 (E_RNA) where: Base-Base interactions energy: -116.393 where: short stacking energy: -38.413 Base-Backbone interact. energy: 0.826 local terms energy: -66.551984 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -176.352109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.352109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.376369 (E_RNA) where: Base-Base interactions energy: -117.155 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.009 local terms energy: -59.212764 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -153.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.232020 (E_RNA) where: Base-Base interactions energy: -89.135 where: short stacking energy: -45.833 Base-Backbone interact. energy: -0.252 local terms energy: -63.845097 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -150.415463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.430242 (E_RNA) where: Base-Base interactions energy: -94.417 where: short stacking energy: -45.095 Base-Backbone interact. energy: 0.450 local terms energy: -56.463665 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -140.613075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.613075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.756698 (E_RNA) where: Base-Base interactions energy: -78.435 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.253 local terms energy: -62.068427 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -134.395157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.395157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.395157 (E_RNA) where: Base-Base interactions energy: -81.018 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.082 local terms energy: -53.295410 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -227.007308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.007308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.234648 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -67.492 Base-Backbone interact. energy: -0.004 local terms energy: -78.241701 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -233.841810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.841810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.864125 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.848 local terms energy: -79.756065 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -219.262311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.262311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.262311 (E_RNA) where: Base-Base interactions energy: -145.622 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.363 local terms energy: -73.277159 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -191.967812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.075670 (E_RNA) where: Base-Base interactions energy: -123.051 where: short stacking energy: -50.005 Base-Backbone interact. energy: 0.386 local terms energy: -69.410255 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -219.849325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.985810 (E_RNA) where: Base-Base interactions energy: -147.392 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.014 local terms energy: -72.580005 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -156.306820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.306820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.324875 (E_RNA) where: Base-Base interactions energy: -94.475 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.565 local terms energy: -61.285467 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -155.284243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.284243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387572 (E_RNA) where: Base-Base interactions energy: -88.803 where: short stacking energy: -40.345 Base-Backbone interact. energy: 0.207 local terms energy: -66.792308 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -145.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.094327 (E_RNA) where: Base-Base interactions energy: -84.202 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.011 local terms energy: -61.880916 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -130.256777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.256777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.408393 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -39.763 Base-Backbone interact. energy: 1.104 local terms energy: -52.245338 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -10.203 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -120.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.537747 (E_RNA) where: Base-Base interactions energy: -68.474 where: short stacking energy: -26.142 Base-Backbone interact. energy: -0.377 local terms energy: -51.686322 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -225.549082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.549082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.645325 (E_RNA) where: Base-Base interactions energy: -143.713 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.016 local terms energy: -81.916555 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -229.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.278751 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.013 local terms energy: -79.139761 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -229.762771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.762771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.769030 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -66.401 Base-Backbone interact. energy: 0.766 local terms energy: -75.343688 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -192.487437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.487437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.706546 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -47.921 Base-Backbone interact. energy: -0.107 local terms energy: -65.428872 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -211.326774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.326774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.344946 (E_RNA) where: Base-Base interactions energy: -146.958 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.102 local terms energy: -64.285217 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -177.390548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.390548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.390548 (E_RNA) where: Base-Base interactions energy: -105.879 where: short stacking energy: -45.722 Base-Backbone interact. energy: 0.066 local terms energy: -71.577227 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.200000 Total energy: -153.812929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.060515 (E_RNA) where: Base-Base interactions energy: -94.863 where: short stacking energy: -51.982 Base-Backbone interact. energy: 0.054 local terms energy: -59.251792 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -147.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.364739 (E_RNA) where: Base-Base interactions energy: -86.056 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.202 local terms energy: -61.107257 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -148.166938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.166938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.344381 (E_RNA) where: Base-Base interactions energy: -85.647 where: short stacking energy: -42.731 Base-Backbone interact. energy: 0.393 local terms energy: -63.090293 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -130.185943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.185943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.395069 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -24.901 Base-Backbone interact. energy: -0.054 local terms energy: -61.139187 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -230.885781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.013933 (E_RNA) where: Base-Base interactions energy: -151.894 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.008 local terms energy: -79.111540 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -233.993125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.200060 (E_RNA) where: Base-Base interactions energy: -155.037 where: short stacking energy: -66.674 Base-Backbone interact. energy: -1.112 local terms energy: -78.050741 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -218.751047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.751047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.829606 (E_RNA) where: Base-Base interactions energy: -142.078 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.019 local terms energy: -76.733103 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -207.499821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.499821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.554853 (E_RNA) where: Base-Base interactions energy: -135.692 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.093 local terms energy: -71.770068 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -180.683397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.683397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.835032 (E_RNA) where: Base-Base interactions energy: -119.860 where: short stacking energy: -51.259 Base-Backbone interact. energy: -0.808 local terms energy: -60.166554 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -153.447028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.447028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.493244 (E_RNA) where: Base-Base interactions energy: -89.911 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.137 local terms energy: -63.446049 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -152.837230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.837230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.952067 (E_RNA) where: Base-Base interactions energy: -93.358 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.154 local terms energy: -59.440198 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -152.062620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.062620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.238747 (E_RNA) where: Base-Base interactions energy: -87.961 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.259 local terms energy: -64.018388 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -139.330033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.454894 (E_RNA) where: Base-Base interactions energy: -83.173 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.123 local terms energy: -56.158865 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -144.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.895471 (E_RNA) where: Base-Base interactions energy: -85.678 where: short stacking energy: -43.060 Base-Backbone interact. energy: -0.023 local terms energy: -59.194566 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -231.605067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.660957 (E_RNA) where: Base-Base interactions energy: -147.751 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.408 local terms energy: -83.501132 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -231.117631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.117631 (E_RNA) where: Base-Base interactions energy: -158.351 where: short stacking energy: -62.531 Base-Backbone interact. energy: 1.038 local terms energy: -73.805463 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -220.058886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.058886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.058886 (E_RNA) where: Base-Base interactions energy: -149.083 where: short stacking energy: -62.334 Base-Backbone interact. energy: -1.174 local terms energy: -69.802050 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.050000 Total energy: -203.527631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.716326 (E_RNA) where: Base-Base interactions energy: -133.117 where: short stacking energy: -51.077 Base-Backbone interact. energy: -0.249 local terms energy: -70.349873 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -175.065250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.065250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.157847 (E_RNA) where: Base-Base interactions energy: -107.940 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.005 local terms energy: -67.212362 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -155.188135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.188135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.378667 (E_RNA) where: Base-Base interactions energy: -93.377 where: short stacking energy: -37.981 Base-Backbone interact. energy: -0.077 local terms energy: -61.924428 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -152.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.106811 (E_RNA) where: Base-Base interactions energy: -97.181 where: short stacking energy: -50.171 Base-Backbone interact. energy: -0.989 local terms energy: -54.936667 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -9.974 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -140.730938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.098653 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -42.287 Base-Backbone interact. energy: -0.227 local terms energy: -55.572453 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -156.065467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.065467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.441571 (E_RNA) where: Base-Base interactions energy: -90.879 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.003 local terms energy: -65.559338 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -144.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.297346 (E_RNA) where: Base-Base interactions energy: -85.755 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.153 local terms energy: -58.389608 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -236.017855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.017855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.019093 (E_RNA) where: Base-Base interactions energy: -166.825 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.571 local terms energy: -68.623044 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -229.101024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.101024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.315098 (E_RNA) where: Base-Base interactions energy: -148.300 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.075 local terms energy: -80.940820 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -209.383956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.383956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.383956 (E_RNA) where: Base-Base interactions energy: -138.942 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.445 local terms energy: -69.996941 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -209.850917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.850917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.974550 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.117 local terms energy: -64.111166 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -176.433746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.433746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.499312 (E_RNA) where: Base-Base interactions energy: -105.678 where: short stacking energy: -49.832 Base-Backbone interact. energy: -0.134 local terms energy: -70.686863 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -156.997448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.997448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.145985 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -42.318 Base-Backbone interact. energy: 0.895 local terms energy: -60.453528 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -148.294647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.294647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.294647 (E_RNA) where: Base-Base interactions energy: -88.204 where: short stacking energy: -40.944 Base-Backbone interact. energy: -0.560 local terms energy: -59.530707 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -153.692905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.692905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.694207 (E_RNA) where: Base-Base interactions energy: -99.947 where: short stacking energy: -40.627 Base-Backbone interact. energy: -0.403 local terms energy: -53.344056 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -5.954 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -137.067512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.067512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.450318 (E_RNA) where: Base-Base interactions energy: -78.350 where: short stacking energy: -33.352 Base-Backbone interact. energy: 2.228 local terms energy: -61.327723 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -144.353593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.353593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.390635 (E_RNA) where: Base-Base interactions energy: -89.919 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.058 local terms energy: -54.413409 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -239.355300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.355300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.369200 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -71.822 Base-Backbone interact. energy: 0.432 local terms energy: -86.327917 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -243.512370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.512370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.577584 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.129 local terms energy: -75.237982 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -230.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.463770 (E_RNA) where: Base-Base interactions energy: -160.526 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.195 local terms energy: -69.742764 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -213.907550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.144633 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.241 local terms energy: -71.036440 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -190.551266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.551266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.960944 (E_RNA) where: Base-Base interactions energy: -117.072 where: short stacking energy: -51.336 Base-Backbone interact. energy: -0.098 local terms energy: -73.791631 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -144.438541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.438541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.494175 (E_RNA) where: Base-Base interactions energy: -89.138 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.126 local terms energy: -55.230212 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -155.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.588943 (E_RNA) where: Base-Base interactions energy: -91.789 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.315 local terms energy: -63.485227 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -145.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.576167 (E_RNA) where: Base-Base interactions energy: -84.491 where: short stacking energy: -39.864 Base-Backbone interact. energy: -0.112 local terms energy: -60.973077 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -144.585664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.585664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.066014 (E_RNA) where: Base-Base interactions energy: -82.946 where: short stacking energy: -41.300 Base-Backbone interact. energy: -0.075 local terms energy: -62.045709 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -132.597279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.597279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.772583 (E_RNA) where: Base-Base interactions energy: -77.436 where: short stacking energy: -35.818 Base-Backbone interact. energy: -0.090 local terms energy: -55.246707 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -236.775696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.775696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.784110 (E_RNA) where: Base-Base interactions energy: -160.038 where: short stacking energy: -63.705 Base-Backbone interact. energy: -0.029 local terms energy: -76.717183 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -235.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.901364 (E_RNA) where: Base-Base interactions energy: -156.953 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.206 local terms energy: -78.742234 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -223.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234943 (E_RNA) where: Base-Base interactions energy: -151.151 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.134 local terms energy: -71.949792 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -224.732292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.732292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.873606 (E_RNA) where: Base-Base interactions energy: -150.616 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.015 local terms energy: -74.243008 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -205.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.176381 (E_RNA) where: Base-Base interactions energy: -134.692 where: short stacking energy: -60.013 Base-Backbone interact. energy: 0.213 local terms energy: -70.697445 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -153.468361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.468361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.559931 (E_RNA) where: Base-Base interactions energy: -89.117 where: short stacking energy: -47.315 Base-Backbone interact. energy: -0.006 local terms energy: -64.436473 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -147.359926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.359926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.498912 (E_RNA) where: Base-Base interactions energy: -81.616 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.011 local terms energy: -65.871490 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -149.655059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690540 (E_RNA) where: Base-Base interactions energy: -92.941 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.036 local terms energy: -56.713332 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -142.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.500417 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.159 local terms energy: -55.492805 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -130.441601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.441601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.567379 (E_RNA) where: Base-Base interactions energy: -74.953 where: short stacking energy: -34.656 Base-Backbone interact. energy: -0.091 local terms energy: -55.523015 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -229.317513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.317513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328053 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.027 local terms energy: -74.402714 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -232.516304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.714583 (E_RNA) where: Base-Base interactions energy: -151.496 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.031 local terms energy: -81.188037 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -218.580795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.580795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.662551 (E_RNA) where: Base-Base interactions energy: -145.430 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.099 local terms energy: -73.134117 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -205.151772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.151772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430174 (E_RNA) where: Base-Base interactions energy: -137.569 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.229 local terms energy: -67.632731 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -212.767289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.767289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.883033 (E_RNA) where: Base-Base interactions energy: -139.107 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.277 local terms energy: -73.499147 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -149.309169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.309169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.398476 (E_RNA) where: Base-Base interactions energy: -86.753 where: short stacking energy: -38.612 Base-Backbone interact. energy: 0.391 local terms energy: -63.036666 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -171.212858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.212858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.286606 (E_RNA) where: Base-Base interactions energy: -115.975 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.053 local terms energy: -55.258954 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -151.631506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.631506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.664097 (E_RNA) where: Base-Base interactions energy: -92.798 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.152 local terms energy: -58.713706 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -144.374861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.374861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.614227 (E_RNA) where: Base-Base interactions energy: -81.253 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.008 local terms energy: -63.353551 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -139.064894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.064894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.278812 (E_RNA) where: Base-Base interactions energy: -78.351 where: short stacking energy: -37.205 Base-Backbone interact. energy: 2.478 local terms energy: -63.406223 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -234.340568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.340568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.387364 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.004 local terms energy: -78.086147 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -227.444086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.444086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.490586 (E_RNA) where: Base-Base interactions energy: -157.909 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.339 local terms energy: -69.242079 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -213.207109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.207109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.418164 (E_RNA) where: Base-Base interactions energy: -140.466 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.009 local terms energy: -72.942825 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -212.762501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.762501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890046 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.418 local terms energy: -69.782295 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -200.501765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.501765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.529601 (E_RNA) where: Base-Base interactions energy: -125.842 where: short stacking energy: -56.750 Base-Backbone interact. energy: -0.002 local terms energy: -74.685281 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -162.048779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.048779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.109281 (E_RNA) where: Base-Base interactions energy: -96.667 where: short stacking energy: -54.147 Base-Backbone interact. energy: 1.943 local terms energy: -67.384925 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -147.334842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.334842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.704855 (E_RNA) where: Base-Base interactions energy: -89.594 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.171 local terms energy: -57.939907 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -0.760 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -143.628050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.628050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.811798 (E_RNA) where: Base-Base interactions energy: -87.879 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.770 local terms energy: -55.163050 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -138.219727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.219727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.236555 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -34.005 Base-Backbone interact. energy: 0.181 local terms energy: -61.178530 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -131.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.850101 (E_RNA) where: Base-Base interactions energy: -78.872 where: short stacking energy: -34.818 Base-Backbone interact. energy: -1.043 local terms energy: -51.934531 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -227.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.924550 (E_RNA) where: Base-Base interactions energy: -156.713 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.324 local terms energy: -70.887568 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -223.687224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.754282 (E_RNA) where: Base-Base interactions energy: -142.915 where: short stacking energy: -68.598 Base-Backbone interact. energy: -0.001 local terms energy: -80.837574 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -220.883414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.883414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.950952 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.092 local terms energy: -74.242760 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -206.004234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.052165 (E_RNA) where: Base-Base interactions energy: -129.728 where: short stacking energy: -50.677 Base-Backbone interact. energy: -0.310 local terms energy: -76.014012 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -213.050890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.050890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.050890 (E_RNA) where: Base-Base interactions energy: -141.776 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.100 local terms energy: -71.175088 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -161.046043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.046043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.229378 (E_RNA) where: Base-Base interactions energy: -104.834 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.118 local terms energy: -56.277370 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -153.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.707937 (E_RNA) where: Base-Base interactions energy: -91.912 where: short stacking energy: -40.906 Base-Backbone interact. energy: -0.310 local terms energy: -61.486154 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -147.075407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.075407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.133514 (E_RNA) where: Base-Base interactions energy: -83.896 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.094 local terms energy: -63.142906 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -137.762239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.762239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.012758 (E_RNA) where: Base-Base interactions energy: -82.622 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.310 local terms energy: -55.080847 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -129.512874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.512874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.519504 (E_RNA) where: Base-Base interactions energy: -84.864 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.474 local terms energy: -44.181341 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -234.841520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.841520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.029194 (E_RNA) where: Base-Base interactions energy: -148.622 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.081 local terms energy: -86.326242 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -224.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199053 (E_RNA) where: Base-Base interactions energy: -155.308 where: short stacking energy: -62.479 Base-Backbone interact. energy: 1.552 local terms energy: -70.443241 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -218.186031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.186031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417769 (E_RNA) where: Base-Base interactions energy: -150.032 where: short stacking energy: -59.106 Base-Backbone interact. energy: 2.396 local terms energy: -70.781802 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -225.174904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.174904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.273966 (E_RNA) where: Base-Base interactions energy: -152.036 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.119 local terms energy: -73.118424 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -194.790926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.790926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.805041 (E_RNA) where: Base-Base interactions energy: -122.307 where: short stacking energy: -49.432 Base-Backbone interact. energy: 1.433 local terms energy: -73.930854 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -158.015793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.015793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.049801 (E_RNA) where: Base-Base interactions energy: -100.948 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.569 local terms energy: -56.532632 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -154.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.491696 (E_RNA) where: Base-Base interactions energy: -95.811 where: short stacking energy: -47.809 Base-Backbone interact. energy: -0.215 local terms energy: -58.465405 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -135.444485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.444485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.444485 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -33.568 Base-Backbone interact. energy: 0.549 local terms energy: -50.412901 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.300000 Total energy: -152.304327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.304327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.330641 (E_RNA) where: Base-Base interactions energy: -98.690 where: short stacking energy: -39.697 Base-Backbone interact. energy: 0.502 local terms energy: -54.142278 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -145.682270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.682270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.838035 (E_RNA) where: Base-Base interactions energy: -83.908 where: short stacking energy: -39.691 Base-Backbone interact. energy: -0.010 local terms energy: -61.919749 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -232.658018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.840276 (E_RNA) where: Base-Base interactions energy: -150.657 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.002 local terms energy: -82.181071 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -214.818532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.818532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.818532 (E_RNA) where: Base-Base interactions energy: -144.195 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.403 local terms energy: -70.220703 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 1.000000 Total energy: -220.725071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.725071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.725071 (E_RNA) where: Base-Base interactions energy: -142.389 where: short stacking energy: -55.237 Base-Backbone interact. energy: -0.001 local terms energy: -78.335352 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -208.364798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.364798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.379681 (E_RNA) where: Base-Base interactions energy: -132.924 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.005 local terms energy: -75.450780 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -163.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561730 (E_RNA) where: Base-Base interactions energy: -102.133 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.532 local terms energy: -60.896210 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -154.926773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.926773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.028184 (E_RNA) where: Base-Base interactions energy: -95.547 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.033 local terms energy: -59.447797 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -142.719849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.719849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.864651 (E_RNA) where: Base-Base interactions energy: -89.552 where: short stacking energy: -39.058 Base-Backbone interact. energy: -0.361 local terms energy: -52.951552 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -139.546510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.546510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.571255 (E_RNA) where: Base-Base interactions energy: -82.549 where: short stacking energy: -29.722 Base-Backbone interact. energy: -0.253 local terms energy: -56.768579 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -138.256707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.256707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.160910 (E_RNA) where: Base-Base interactions energy: -85.538 where: short stacking energy: -40.266 Base-Backbone interact. energy: -0.192 local terms energy: -54.431523 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -1.533 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -135.966244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.091465 (E_RNA) where: Base-Base interactions energy: -83.315 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.108 local terms energy: -52.669023 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -238.234302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.234302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.242535 (E_RNA) where: Base-Base interactions energy: -157.484 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.001 local terms energy: -80.757167 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -226.717895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.717895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.722119 (E_RNA) where: Base-Base interactions energy: -149.896 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.314 local terms energy: -76.511431 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -213.132603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.132603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.164294 (E_RNA) where: Base-Base interactions energy: -146.991 where: short stacking energy: -54.061 Base-Backbone interact. energy: 2.814 local terms energy: -68.987689 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -203.714672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.714672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.953210 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.146 local terms energy: -68.084131 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -165.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.096318 (E_RNA) where: Base-Base interactions energy: -103.715 where: short stacking energy: -45.121 Base-Backbone interact. energy: -0.126 local terms energy: -62.254679 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -148.822974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.822974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.010687 (E_RNA) where: Base-Base interactions energy: -87.613 where: short stacking energy: -46.985 Base-Backbone interact. energy: -0.014 local terms energy: -61.383587 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -184.414760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.438021 (E_RNA) where: Base-Base interactions energy: -119.914 where: short stacking energy: -51.639 Base-Backbone interact. energy: 1.001 local terms energy: -65.525030 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -146.794853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.794853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.794853 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -29.978 Base-Backbone interact. energy: -0.471 local terms energy: -71.820067 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -133.563402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.563402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.786475 (E_RNA) where: Base-Base interactions energy: -77.931 where: short stacking energy: -34.542 Base-Backbone interact. energy: -0.198 local terms energy: -55.657727 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -148.678133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.678133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.876911 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.073 local terms energy: -56.572432 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -228.163482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.163482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.281559 (E_RNA) where: Base-Base interactions energy: -150.708 where: short stacking energy: -61.405 Base-Backbone interact. energy: -0.003 local terms energy: -77.570661 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -222.467152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.467152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.492579 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.238 local terms energy: -77.118601 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -205.615260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.615260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.653678 (E_RNA) where: Base-Base interactions energy: -130.373 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.812 local terms energy: -74.469302 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -223.382577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.382577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537730 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.305 local terms energy: -74.536611 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -149.626509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.626509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.933094 (E_RNA) where: Base-Base interactions energy: -93.054 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.730 local terms energy: -56.148498 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -158.150357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.150357 (E_RNA) where: Base-Base interactions energy: -92.504 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.664 local terms energy: -64.982598 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -189.412484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.412484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.256222 (E_RNA) where: Base-Base interactions energy: -123.101 where: short stacking energy: -48.140 Base-Backbone interact. energy: -0.192 local terms energy: -66.963783 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -149.338602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.338602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.422943 (E_RNA) where: Base-Base interactions energy: -80.305 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.685 local terms energy: -68.432186 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -138.401757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.401757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.642944 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -41.012 Base-Backbone interact. energy: -1.031 local terms energy: -50.104365 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -137.260425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.260425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.547317 (E_RNA) where: Base-Base interactions energy: -89.018 where: short stacking energy: -43.485 Base-Backbone interact. energy: -0.019 local terms energy: -48.510134 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -3.065 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -222.864399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.166643 (E_RNA) where: Base-Base interactions energy: -149.231 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.095 local terms energy: -73.840898 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -211.602551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.602551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645259 (E_RNA) where: Base-Base interactions energy: -132.784 where: short stacking energy: -61.404 Base-Backbone interact. energy: -0.472 local terms energy: -78.388751 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -228.564877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.564877 (E_RNA) where: Base-Base interactions energy: -141.777 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.001 local terms energy: -86.786756 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -221.303911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.303911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.303911 (E_RNA) where: Base-Base interactions energy: -155.261 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.093 local terms energy: -65.950335 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -160.383489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.383489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.426761 (E_RNA) where: Base-Base interactions energy: -98.452 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.061 local terms energy: -61.913752 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -201.687323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.751777 (E_RNA) where: Base-Base interactions energy: -126.913 where: short stacking energy: -54.782 Base-Backbone interact. energy: -0.157 local terms energy: -74.682205 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -162.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.082778 (E_RNA) where: Base-Base interactions energy: -102.870 where: short stacking energy: -49.483 Base-Backbone interact. energy: -0.220 local terms energy: -59.993337 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -148.467820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.467820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.562678 (E_RNA) where: Base-Base interactions energy: -94.939 where: short stacking energy: -40.074 Base-Backbone interact. energy: -0.120 local terms energy: -53.503560 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -134.742893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.742893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.957292 (E_RNA) where: Base-Base interactions energy: -77.374 where: short stacking energy: -32.219 Base-Backbone interact. energy: -0.226 local terms energy: -57.357471 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -141.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.734133 (E_RNA) where: Base-Base interactions energy: -82.214 where: short stacking energy: -35.050 Base-Backbone interact. energy: 1.800 local terms energy: -61.319463 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -229.172743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.172743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.256607 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -64.375 Base-Backbone interact. energy: 0.383 local terms energy: -79.198828 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -225.885809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.885809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899337 (E_RNA) where: Base-Base interactions energy: -145.054 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.008 local terms energy: -80.837259 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -227.102773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.102773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.117393 (E_RNA) where: Base-Base interactions energy: -151.804 where: short stacking energy: -55.535 Base-Backbone interact. energy: -0.284 local terms energy: -75.028969 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -203.240981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.240981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.490847 (E_RNA) where: Base-Base interactions energy: -131.907 where: short stacking energy: -56.362 Base-Backbone interact. energy: 0.530 local terms energy: -72.113467 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -206.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.529816 (E_RNA) where: Base-Base interactions energy: -138.902 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.534 local terms energy: -67.093447 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -158.900907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.113351 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.569 local terms energy: -55.331883 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -149.565260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.565260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.791390 (E_RNA) where: Base-Base interactions energy: -95.194 where: short stacking energy: -44.438 Base-Backbone interact. energy: -0.261 local terms energy: -54.336453 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -142.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.980380 (E_RNA) where: Base-Base interactions energy: -82.605 where: short stacking energy: -41.940 Base-Backbone interact. energy: 0.885 local terms energy: -62.260515 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -135.255662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.255662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.509281 (E_RNA) where: Base-Base interactions energy: -76.809 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.153 local terms energy: -58.547872 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -137.503896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.503896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.750936 (E_RNA) where: Base-Base interactions energy: -84.313 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.075 local terms energy: -53.363824 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -234.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.792177 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -65.617 Base-Backbone interact. energy: -0.245 local terms energy: -74.193227 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -228.886925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.886925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.976010 (E_RNA) where: Base-Base interactions energy: -153.373 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.727 local terms energy: -74.875508 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -220.689339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.831653 (E_RNA) where: Base-Base interactions energy: -145.087 where: short stacking energy: -58.254 Base-Backbone interact. energy: 0.192 local terms energy: -75.936445 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -208.967069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.967069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.063407 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.006 local terms energy: -70.039049 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -198.471147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.471147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.604516 (E_RNA) where: Base-Base interactions energy: -128.245 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.063 local terms energy: -70.296878 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -158.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.918103 (E_RNA) where: Base-Base interactions energy: -93.238 where: short stacking energy: -50.846 Base-Backbone interact. energy: -0.347 local terms energy: -65.333350 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -170.836028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.836028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.854753 (E_RNA) where: Base-Base interactions energy: -102.513 where: short stacking energy: -47.819 Base-Backbone interact. energy: 0.813 local terms energy: -69.154360 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -152.168061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.168061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.168061 (E_RNA) where: Base-Base interactions energy: -97.309 where: short stacking energy: -43.744 Base-Backbone interact. energy: -0.310 local terms energy: -54.549074 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -135.178372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.178372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.378665 (E_RNA) where: Base-Base interactions energy: -78.706 where: short stacking energy: -34.639 Base-Backbone interact. energy: 0.183 local terms energy: -56.855662 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -138.384674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.384674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.604173 (E_RNA) where: Base-Base interactions energy: -83.702 where: short stacking energy: -36.245 Base-Backbone interact. energy: 0.843 local terms energy: -55.744406 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -218.606580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.606580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.785212 (E_RNA) where: Base-Base interactions energy: -145.959 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.059 local terms energy: -72.767171 where: bonds (distance) C4'-P energy: -9.039 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -222.799766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.799766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.813349 (E_RNA) where: Base-Base interactions energy: -155.969 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.086 local terms energy: -66.757653 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -218.645802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.645802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.906997 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.166 local terms energy: -78.271532 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -199.916053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.916053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.925904 (E_RNA) where: Base-Base interactions energy: -132.313 where: short stacking energy: -51.364 Base-Backbone interact. energy: -0.064 local terms energy: -67.549014 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -209.908243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.908243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.950770 (E_RNA) where: Base-Base interactions energy: -147.164 where: short stacking energy: -57.514 Base-Backbone interact. energy: 0.367 local terms energy: -63.153699 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -176.870103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.870103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.870103 (E_RNA) where: Base-Base interactions energy: -113.548 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.298 local terms energy: -63.024838 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -153.391788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.391788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.394668 (E_RNA) where: Base-Base interactions energy: -87.090 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.085 local terms energy: -66.219714 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -175.553456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.553456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.729348 (E_RNA) where: Base-Base interactions energy: -105.835 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.012 local terms energy: -69.882002 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -143.390834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.390834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.553174 (E_RNA) where: Base-Base interactions energy: -82.595 where: short stacking energy: -37.445 Base-Backbone interact. energy: 1.280 local terms energy: -62.238738 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -128.275705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.275705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.324292 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -32.820 Base-Backbone interact. energy: -1.439 local terms energy: -58.363270 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -229.917751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.917751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.034344 (E_RNA) where: Base-Base interactions energy: -155.109 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.440 local terms energy: -74.485560 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -229.840884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.840884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.877467 (E_RNA) where: Base-Base interactions energy: -161.270 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.029 local terms energy: -68.579076 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -224.456276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.456276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.489054 (E_RNA) where: Base-Base interactions energy: -150.921 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.020 local terms energy: -73.548118 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -219.080946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.080946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.305508 (E_RNA) where: Base-Base interactions energy: -148.598 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.006 local terms energy: -70.701105 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -203.166728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.166728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.479168 (E_RNA) where: Base-Base interactions energy: -131.423 where: short stacking energy: -54.335 Base-Backbone interact. energy: -1.172 local terms energy: -70.884109 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -162.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.400293 (E_RNA) where: Base-Base interactions energy: -96.909 where: short stacking energy: -38.892 Base-Backbone interact. energy: -0.354 local terms energy: -65.138103 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -169.541315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.541315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.898854 (E_RNA) where: Base-Base interactions energy: -104.263 where: short stacking energy: -51.471 Base-Backbone interact. energy: -0.254 local terms energy: -65.381595 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -167.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.625688 (E_RNA) where: Base-Base interactions energy: -107.940 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.095 local terms energy: -59.590859 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -137.834120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.834120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.870302 (E_RNA) where: Base-Base interactions energy: -78.596 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.118 local terms energy: -59.156241 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -133.702810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.702810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.964279 (E_RNA) where: Base-Base interactions energy: -88.423 where: short stacking energy: -30.298 Base-Backbone interact. energy: 2.977 local terms energy: -48.518246 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -237.985089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.985089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.994259 (E_RNA) where: Base-Base interactions energy: -158.558 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.401 local terms energy: -79.034865 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -230.805945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.805945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.191082 (E_RNA) where: Base-Base interactions energy: -158.129 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.158 local terms energy: -72.903950 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -220.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.922043 (E_RNA) where: Base-Base interactions energy: -146.078 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.013 local terms energy: -74.830402 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -221.590706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.785207 (E_RNA) where: Base-Base interactions energy: -149.342 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.007 local terms energy: -72.436088 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -203.990222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.990222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.992954 (E_RNA) where: Base-Base interactions energy: -132.902 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.474 local terms energy: -70.616324 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -202.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.190011 (E_RNA) where: Base-Base interactions energy: -130.451 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.201 local terms energy: -71.537935 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -147.086924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.086924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.220268 (E_RNA) where: Base-Base interactions energy: -88.686 where: short stacking energy: -36.386 Base-Backbone interact. energy: 0.524 local terms energy: -59.058677 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -141.687057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.687057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.744314 (E_RNA) where: Base-Base interactions energy: -90.014 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.396 local terms energy: -51.333890 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -143.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.559737 (E_RNA) where: Base-Base interactions energy: -80.097 where: short stacking energy: -38.484 Base-Backbone interact. energy: 0.477 local terms energy: -63.939778 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -139.562100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.562100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.661065 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -35.770 Base-Backbone interact. energy: -0.070 local terms energy: -60.880622 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -232.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.498197 (E_RNA) where: Base-Base interactions energy: -156.382 where: short stacking energy: -58.688 Base-Backbone interact. energy: 1.656 local terms energy: -77.771805 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -230.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.330958 (E_RNA) where: Base-Base interactions energy: -153.890 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.163 local terms energy: -76.277882 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.000000 Total energy: -205.224973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.224973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.495714 (E_RNA) where: Base-Base interactions energy: -129.650 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.010 local terms energy: -75.835428 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -208.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.703569 (E_RNA) where: Base-Base interactions energy: -140.520 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.046 local terms energy: -68.137285 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -210.935230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.935230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014582 (E_RNA) where: Base-Base interactions energy: -131.082 where: short stacking energy: -57.441 Base-Backbone interact. energy: -0.123 local terms energy: -79.810105 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -153.586360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.586360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.663672 (E_RNA) where: Base-Base interactions energy: -91.563 where: short stacking energy: -41.430 Base-Backbone interact. energy: 0.439 local terms energy: -62.539034 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -191.631200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.631200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643718 (E_RNA) where: Base-Base interactions energy: -126.306 where: short stacking energy: -56.126 Base-Backbone interact. energy: -0.969 local terms energy: -64.368795 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -141.267261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.267261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.958376 (E_RNA) where: Base-Base interactions energy: -87.262 where: short stacking energy: -39.367 Base-Backbone interact. energy: 0.673 local terms energy: -57.368840 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 2.691 (S_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: 431 Temperature: 1.300000 Total energy: -146.993769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.993769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.295860 (E_RNA) where: Base-Base interactions energy: -86.688 where: short stacking energy: -36.496 Base-Backbone interact. energy: -0.435 local terms energy: -60.172294 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -135.075147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.075147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.172905 (E_RNA) where: Base-Base interactions energy: -78.229 where: short stacking energy: -33.402 Base-Backbone interact. energy: 2.201 local terms energy: -59.144630 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -238.505937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.505937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.579784 (E_RNA) where: Base-Base interactions energy: -161.802 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.010 local terms energy: -76.767476 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -226.153930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.153930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.164814 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.060 local terms energy: -65.658056 where: bonds (distance) C4'-P energy: -7.942 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -218.377281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.377281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.413124 (E_RNA) where: Base-Base interactions energy: -151.193 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.117 local terms energy: -67.103085 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -212.705526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.705526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.784039 (E_RNA) where: Base-Base interactions energy: -132.088 where: short stacking energy: -53.673 Base-Backbone interact. energy: 1.029 local terms energy: -81.724407 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -156.151133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.151133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.202944 (E_RNA) where: Base-Base interactions energy: -90.251 where: short stacking energy: -53.964 Base-Backbone interact. energy: -0.120 local terms energy: -65.832476 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -202.652804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.652804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.789280 (E_RNA) where: Base-Base interactions energy: -133.794 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.275 local terms energy: -68.720107 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -193.765589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.765589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.827383 (E_RNA) where: Base-Base interactions energy: -130.466 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.116 local terms energy: -63.245843 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -141.843189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.843189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.133037 (E_RNA) where: Base-Base interactions energy: -82.786 where: short stacking energy: -36.544 Base-Backbone interact. energy: -1.246 local terms energy: -58.100985 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -134.209273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.209273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.494969 (E_RNA) where: Base-Base interactions energy: -72.674 where: short stacking energy: -33.617 Base-Backbone interact. energy: -0.115 local terms energy: -61.705904 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -156.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.752189 (E_RNA) where: Base-Base interactions energy: -106.336 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.122 local terms energy: -50.294247 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -225.217831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223583 (E_RNA) where: Base-Base interactions energy: -149.140 where: short stacking energy: -55.733 Base-Backbone interact. energy: -0.551 local terms energy: -75.531989 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -231.744033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.744033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.751582 (E_RNA) where: Base-Base interactions energy: -152.405 where: short stacking energy: -62.629 Base-Backbone interact. energy: -0.295 local terms energy: -79.051416 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -229.598195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.628164 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.062 local terms energy: -69.814354 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -191.924109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.924109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.982597 (E_RNA) where: Base-Base interactions energy: -132.712 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.174 local terms energy: -59.096440 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -205.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889698 (E_RNA) where: Base-Base interactions energy: -127.415 where: short stacking energy: -57.898 Base-Backbone interact. energy: 0.079 local terms energy: -78.553401 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -211.979844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.979844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.979844 (E_RNA) where: Base-Base interactions energy: -150.106 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.357 local terms energy: -61.517510 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -8.698 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.200000 Total energy: -141.847507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.847507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.066278 (E_RNA) where: Base-Base interactions energy: -79.648 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.383 local terms energy: -62.035972 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -135.942077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.942077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.976928 (E_RNA) where: Base-Base interactions energy: -88.400 where: short stacking energy: -37.116 Base-Backbone interact. energy: -0.166 local terms energy: -47.410732 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -146.289821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.289821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.289821 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.275 local terms energy: -59.009017 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -1.749 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -134.487743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.487743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.892667 (E_RNA) where: Base-Base interactions energy: -71.812 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.207 local terms energy: -62.873613 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -240.007860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.200728 (E_RNA) where: Base-Base interactions energy: -159.435 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.014 local terms energy: -80.751722 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -229.263785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.263785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.277671 (E_RNA) where: Base-Base interactions energy: -153.212 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.320 local terms energy: -75.745640 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -206.659517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.659517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.705871 (E_RNA) where: Base-Base interactions energy: -139.971 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.187 local terms energy: -66.547704 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -212.742472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.742472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.742472 (E_RNA) where: Base-Base interactions energy: -139.348 where: short stacking energy: -65.352 Base-Backbone interact. energy: -0.057 local terms energy: -73.337628 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.100000 Total energy: -203.817816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.817816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.052786 (E_RNA) where: Base-Base interactions energy: -137.052 where: short stacking energy: -63.237 Base-Backbone interact. energy: -0.080 local terms energy: -66.921056 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -193.963184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.963184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.987203 (E_RNA) where: Base-Base interactions energy: -125.945 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.035 local terms energy: -68.007310 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -142.892680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.348450 (E_RNA) where: Base-Base interactions energy: -81.404 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.340 local terms energy: -61.604522 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -150.493039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.493039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.928688 (E_RNA) where: Base-Base interactions energy: -99.772 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.059 local terms energy: -53.097127 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 2.436 (S_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: 434 Temperature: 1.300000 Total energy: -138.806753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.806753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.985737 (E_RNA) where: Base-Base interactions energy: -82.099 where: short stacking energy: -41.774 Base-Backbone interact. energy: -0.035 local terms energy: -56.852174 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -133.733780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.733780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.013649 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -35.400 Base-Backbone interact. energy: 1.067 local terms energy: -54.480793 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -234.104635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.104635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.237517 (E_RNA) where: Base-Base interactions energy: -154.590 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.010 local terms energy: -79.637509 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -215.007935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.007935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.052264 (E_RNA) where: Base-Base interactions energy: -143.752 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.009 local terms energy: -71.291184 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -169.999508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.999508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.036533 (E_RNA) where: Base-Base interactions energy: -106.588 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.118 local terms energy: -63.329952 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -209.231645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.231645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.321496 (E_RNA) where: Base-Base interactions energy: -144.423 where: short stacking energy: -56.455 Base-Backbone interact. energy: 0.597 local terms energy: -65.496081 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -218.376659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.376659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.376659 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -63.420 Base-Backbone interact. energy: 0.571 local terms energy: -67.250248 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -157.458823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.458823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.541863 (E_RNA) where: Base-Base interactions energy: -96.869 where: short stacking energy: -39.223 Base-Backbone interact. energy: -0.194 local terms energy: -60.479121 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -141.148277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.148277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.148277 (E_RNA) where: Base-Base interactions energy: -85.248 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.245 local terms energy: -55.655353 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.250000 Total energy: -157.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.385320 (E_RNA) where: Base-Base interactions energy: -93.971 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.001 local terms energy: -66.412933 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -158.368721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.368721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.405131 (E_RNA) where: Base-Base interactions energy: -97.193 where: short stacking energy: -39.745 Base-Backbone interact. energy: -0.282 local terms energy: -60.930535 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -141.688865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.717638 (E_RNA) where: Base-Base interactions energy: -87.659 where: short stacking energy: -35.312 Base-Backbone interact. energy: -0.024 local terms energy: -54.034736 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -231.196404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.196404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.362171 (E_RNA) where: Base-Base interactions energy: -155.777 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.048 local terms energy: -75.536567 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -216.248734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.371473 (E_RNA) where: Base-Base interactions energy: -144.708 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.078 local terms energy: -71.585821 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -221.045928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.045928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.131601 (E_RNA) where: Base-Base interactions energy: -154.525 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.349 local terms energy: -66.257397 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -158.301541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.301541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.349697 (E_RNA) where: Base-Base interactions energy: -92.001 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.103 local terms energy: -66.245718 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -216.357994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.357994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.701825 (E_RNA) where: Base-Base interactions energy: -147.847 where: short stacking energy: -59.953 Base-Backbone interact. energy: -0.596 local terms energy: -68.258520 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -173.299071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.299071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.318274 (E_RNA) where: Base-Base interactions energy: -104.814 where: short stacking energy: -52.381 Base-Backbone interact. energy: -0.156 local terms energy: -68.349101 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -146.702397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.702397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.787183 (E_RNA) where: Base-Base interactions energy: -87.192 where: short stacking energy: -49.245 Base-Backbone interact. energy: -0.143 local terms energy: -59.452027 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -143.581098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.581098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.598386 (E_RNA) where: Base-Base interactions energy: -77.249 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.357 local terms energy: -65.992341 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -145.680802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.680802 (E_RNA) where: Base-Base interactions energy: -91.741 where: short stacking energy: -44.487 Base-Backbone interact. energy: 2.543 local terms energy: -56.483180 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.350000 Total energy: -132.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.189701 (E_RNA) where: Base-Base interactions energy: -68.265 where: short stacking energy: -29.766 Base-Backbone interact. energy: -0.666 local terms energy: -64.258629 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -241.147128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.147128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.147128 (E_RNA) where: Base-Base interactions energy: -158.648 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.138 local terms energy: -82.361291 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -231.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.803737 (E_RNA) where: Base-Base interactions energy: -153.863 where: short stacking energy: -68.211 Base-Backbone interact. energy: -0.001 local terms energy: -77.938924 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -219.473786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.473786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.640016 (E_RNA) where: Base-Base interactions energy: -142.968 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.593 local terms energy: -76.079306 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -204.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.766085 (E_RNA) where: Base-Base interactions energy: -135.381 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.104 local terms energy: -69.280410 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -156.867126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.867126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.955228 (E_RNA) where: Base-Base interactions energy: -94.604 where: short stacking energy: -42.092 Base-Backbone interact. energy: -0.008 local terms energy: -62.343025 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -154.374094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.374094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.397553 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -41.167 Base-Backbone interact. energy: 1.762 local terms energy: -62.738204 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -146.109285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.109285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136292 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.092 local terms energy: -64.776287 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -152.235749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.235749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.301773 (E_RNA) where: Base-Base interactions energy: -88.662 where: short stacking energy: -38.246 Base-Backbone interact. energy: -0.124 local terms energy: -63.515596 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -139.923895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.923895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.963839 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.115 local terms energy: -55.271945 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -141.576328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.704832 (E_RNA) where: Base-Base interactions energy: -91.944 where: short stacking energy: -40.681 Base-Backbone interact. energy: 0.583 local terms energy: -50.343919 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -10.213 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -234.699794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.699794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.700689 (E_RNA) where: Base-Base interactions energy: -156.819 where: short stacking energy: -64.607 Base-Backbone interact. energy: -0.082 local terms energy: -77.799565 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -223.326943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.326943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.422175 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.250 local terms energy: -79.143363 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -220.112976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.112976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.294179 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -57.066 Base-Backbone interact. energy: 0.320 local terms energy: -72.564935 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -210.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.907169 (E_RNA) where: Base-Base interactions energy: -147.430 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.078 local terms energy: -63.398916 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -164.283731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283731 (E_RNA) where: Base-Base interactions energy: -105.761 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.449 local terms energy: -58.073748 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -161.934169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.020680 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -33.914 Base-Backbone interact. energy: 0.078 local terms energy: -62.457948 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -147.263712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.263712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.263712 (E_RNA) where: Base-Base interactions energy: -87.314 where: short stacking energy: -34.248 Base-Backbone interact. energy: 0.870 local terms energy: -60.820183 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.250000 Total energy: -143.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.160924 (E_RNA) where: Base-Base interactions energy: -88.141 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.008 local terms energy: -56.011977 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -142.361648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.361648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.510157 (E_RNA) where: Base-Base interactions energy: -83.540 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.129 local terms energy: -58.840699 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: 0.049 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -175.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.416523 (E_RNA) where: Base-Base interactions energy: -114.696 where: short stacking energy: -51.042 Base-Backbone interact. energy: -0.006 local terms energy: -60.714042 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -239.542558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.542558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.602328 (E_RNA) where: Base-Base interactions energy: -157.392 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.328 local terms energy: -81.882906 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -230.536163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.536163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.637510 (E_RNA) where: Base-Base interactions energy: -160.191 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.650 local terms energy: -69.796094 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -230.302146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.327722 (E_RNA) where: Base-Base interactions energy: -152.726 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.001 local terms energy: -77.600499 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -200.099343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.099343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.144427 (E_RNA) where: Base-Base interactions energy: -124.773 where: short stacking energy: -49.319 Base-Backbone interact. energy: -0.005 local terms energy: -75.366597 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -199.200362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.200362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.343730 (E_RNA) where: Base-Base interactions energy: -131.722 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.774 local terms energy: -66.847556 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -154.057787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.057787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.162841 (E_RNA) where: Base-Base interactions energy: -96.654 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.954 local terms energy: -56.554830 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -147.107167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.107167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.211965 (E_RNA) where: Base-Base interactions energy: -88.735 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.447 local terms energy: -58.029776 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -139.320491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.320491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.324877 (E_RNA) where: Base-Base interactions energy: -79.745 where: short stacking energy: -35.677 Base-Backbone interact. energy: 0.882 local terms energy: -60.461445 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -133.943045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.943045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.063687 (E_RNA) where: Base-Base interactions energy: -82.843 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.507 local terms energy: -50.714134 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -131.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.768671 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -36.972 Base-Backbone interact. energy: -0.062 local terms energy: -52.208287 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -8.917 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -229.971883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.971883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.982822 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.250 local terms energy: -79.292020 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -228.775592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.775592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780417 (E_RNA) where: Base-Base interactions energy: -153.862 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.237 local terms energy: -74.682008 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -220.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.651241 (E_RNA) where: Base-Base interactions energy: -154.087 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.717 local terms energy: -65.846554 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -200.449615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.449615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.467892 (E_RNA) where: Base-Base interactions energy: -132.476 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.096 local terms energy: -67.895510 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -193.165840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.165840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.236831 (E_RNA) where: Base-Base interactions energy: -121.997 where: short stacking energy: -48.528 Base-Backbone interact. energy: -0.807 local terms energy: -70.432797 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -163.382114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.382114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.497724 (E_RNA) where: Base-Base interactions energy: -99.005 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.116 local terms energy: -64.377110 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -3.136 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -145.414668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.414668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.954244 (E_RNA) where: Base-Base interactions energy: -88.497 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.169 local terms energy: -57.288116 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -139.548688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.548688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.562186 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -31.235 Base-Backbone interact. energy: 0.106 local terms energy: -61.398518 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -146.138540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.138540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.318186 (E_RNA) where: Base-Base interactions energy: -84.887 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.009 local terms energy: -61.422671 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -137.914610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.914610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.130493 (E_RNA) where: Base-Base interactions energy: -79.006 where: short stacking energy: -39.337 Base-Backbone interact. energy: -0.589 local terms energy: -58.535828 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -233.433773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.433773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.433773 (E_RNA) where: Base-Base interactions energy: -155.062 where: short stacking energy: -62.820 Base-Backbone interact. energy: -0.735 local terms energy: -77.636480 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -221.566324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.566324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573404 (E_RNA) where: Base-Base interactions energy: -150.743 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.330 local terms energy: -70.500388 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -210.254562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.254562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.280983 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.012 local terms energy: -59.767615 where: bonds (distance) C4'-P energy: -6.148 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -183.105421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.105421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.150711 (E_RNA) where: Base-Base interactions energy: -126.106 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.111 local terms energy: -56.933432 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -211.586818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.636645 (E_RNA) where: Base-Base interactions energy: -138.212 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.006 local terms energy: -73.418887 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -180.176021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.281447 (E_RNA) where: Base-Base interactions energy: -108.297 where: short stacking energy: -51.871 Base-Backbone interact. energy: 0.288 local terms energy: -72.272735 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -147.636383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.636383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.683594 (E_RNA) where: Base-Base interactions energy: -101.006 where: short stacking energy: -39.836 Base-Backbone interact. energy: -0.142 local terms energy: -46.535381 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -134.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.776792 (E_RNA) where: Base-Base interactions energy: -80.997 where: short stacking energy: -39.625 Base-Backbone interact. energy: 0.460 local terms energy: -54.239867 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -146.084578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.084578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.084578 (E_RNA) where: Base-Base interactions energy: -90.679 where: short stacking energy: -46.508 Base-Backbone interact. energy: 1.024 local terms energy: -56.429237 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.350000 Total energy: -138.749137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.749137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.071082 (E_RNA) where: Base-Base interactions energy: -76.183 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.300 local terms energy: -62.588026 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -209.575196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.575196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.699253 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -57.961 Base-Backbone interact. energy: 0.534 local terms energy: -74.620743 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -227.178459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.178459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.178459 (E_RNA) where: Base-Base interactions energy: -146.586 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.043 local terms energy: -80.550325 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -209.528384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.528384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.641660 (E_RNA) where: Base-Base interactions energy: -137.025 where: short stacking energy: -59.233 Base-Backbone interact. energy: -0.850 local terms energy: -71.766805 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -169.596072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.596072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.870953 (E_RNA) where: Base-Base interactions energy: -97.939 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.221 local terms energy: -71.710872 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -150.873102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.873102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.919403 (E_RNA) where: Base-Base interactions energy: -93.088 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.006 local terms energy: -57.825967 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -189.417322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.417322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.947320 (E_RNA) where: Base-Base interactions energy: -120.983 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.044 local terms energy: -68.920615 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -145.898328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.898328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.059174 (E_RNA) where: Base-Base interactions energy: -85.739 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.150 local terms energy: -60.170734 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -165.960989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.960989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.642100 (E_RNA) where: Base-Base interactions energy: -102.895 where: short stacking energy: -46.548 Base-Backbone interact. energy: 0.818 local terms energy: -64.564727 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -138.143392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.143392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.341719 (E_RNA) where: Base-Base interactions energy: -88.958 where: short stacking energy: -41.724 Base-Backbone interact. energy: 0.105 local terms energy: -49.488744 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -130.929702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.929702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.937170 (E_RNA) where: Base-Base interactions energy: -81.101 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.125 local terms energy: -49.711830 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -219.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.774983 (E_RNA) where: Base-Base interactions energy: -136.321 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.000 local terms energy: -83.453833 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -237.418865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.418865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.444651 (E_RNA) where: Base-Base interactions energy: -158.625 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.015 local terms energy: -78.805083 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -218.477275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.477275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507997 (E_RNA) where: Base-Base interactions energy: -143.414 where: short stacking energy: -68.363 Base-Backbone interact. energy: 0.151 local terms energy: -75.244215 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -172.060799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.060799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.123086 (E_RNA) where: Base-Base interactions energy: -99.485 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.006 local terms energy: -72.632012 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -215.536679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.536679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.599819 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -53.294 Base-Backbone interact. energy: -0.241 local terms energy: -73.699623 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -190.924229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.924229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.938712 (E_RNA) where: Base-Base interactions energy: -135.936 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.032 local terms energy: -54.970934 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -152.930816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.930816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.981578 (E_RNA) where: Base-Base interactions energy: -91.742 where: short stacking energy: -43.255 Base-Backbone interact. energy: 0.444 local terms energy: -61.683858 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -124.800522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.800522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.590862 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -39.991 Base-Backbone interact. energy: -0.271 local terms energy: -53.938969 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -7.797 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -144.816417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.816417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.244533 (E_RNA) where: Base-Base interactions energy: -89.205 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.039 local terms energy: -56.000771 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -141.498521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.498521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.865516 (E_RNA) where: Base-Base interactions energy: -79.966 where: short stacking energy: -33.150 Base-Backbone interact. energy: -0.986 local terms energy: -60.914301 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -228.158723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.158723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.365322 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -65.562 Base-Backbone interact. energy: 0.057 local terms energy: -73.427067 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -220.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.126059 (E_RNA) where: Base-Base interactions energy: -145.060 where: short stacking energy: -64.401 Base-Backbone interact. energy: -0.013 local terms energy: -76.052578 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -218.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.527028 (E_RNA) where: Base-Base interactions energy: -148.686 where: short stacking energy: -64.450 Base-Backbone interact. energy: -0.004 local terms energy: -69.837760 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -172.647363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.647363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.123712 (E_RNA) where: Base-Base interactions energy: -102.820 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.394 local terms energy: -69.909249 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -215.406005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.406005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.626407 (E_RNA) where: Base-Base interactions energy: -144.394 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.271 local terms energy: -70.961931 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -171.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.661117 (E_RNA) where: Base-Base interactions energy: -109.791 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.020 local terms energy: -61.849534 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -151.165625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.165625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.201693 (E_RNA) where: Base-Base interactions energy: -88.522 where: short stacking energy: -40.172 Base-Backbone interact. energy: -1.457 local terms energy: -61.222967 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -140.938732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.938732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.950962 (E_RNA) where: Base-Base interactions energy: -84.956 where: short stacking energy: -32.586 Base-Backbone interact. energy: 3.980 local terms energy: -59.975471 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -172.467279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.467279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.582697 (E_RNA) where: Base-Base interactions energy: -114.429 where: short stacking energy: -50.342 Base-Backbone interact. energy: 0.701 local terms energy: -58.855188 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -2.085 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -133.009185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.009185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.380228 (E_RNA) where: Base-Base interactions energy: -75.352 where: short stacking energy: -36.844 Base-Backbone interact. energy: -0.158 local terms energy: -57.869698 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -229.780493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.780493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.889270 (E_RNA) where: Base-Base interactions energy: -162.835 where: short stacking energy: -60.501 Base-Backbone interact. energy: -0.223 local terms energy: -66.831424 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -216.924398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.924398 (E_RNA) where: Base-Base interactions energy: -136.036 where: short stacking energy: -61.764 Base-Backbone interact. energy: -0.696 local terms energy: -80.191776 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -208.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.667089 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.540 local terms energy: -81.705536 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -220.096719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.096719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.096719 (E_RNA) where: Base-Base interactions energy: -148.615 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.175 local terms energy: -71.306214 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -199.182961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.182961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.310856 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.199 local terms energy: -66.583851 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -152.252279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.252279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.252279 (E_RNA) where: Base-Base interactions energy: -86.851 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.678 local terms energy: -64.723215 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: -0.000 (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: 445 Temperature: 1.200000 Total energy: -168.492109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.492109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.740998 (E_RNA) where: Base-Base interactions energy: -107.084 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.109 local terms energy: -61.547188 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -162.208660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.208660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.315509 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -39.908 Base-Backbone interact. energy: -0.005 local terms energy: -71.561142 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -132.789973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.789973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.841029 (E_RNA) where: Base-Base interactions energy: -76.049 where: short stacking energy: -32.194 Base-Backbone interact. energy: -0.190 local terms energy: -56.602073 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -116.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669879 (E_RNA) where: Base-Base interactions energy: -65.397 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.378 local terms energy: -51.895029 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -233.231462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.231462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.235370 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.231 local terms energy: -73.979314 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -223.517380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.517380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.548765 (E_RNA) where: Base-Base interactions energy: -149.005 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.290 local terms energy: -74.253733 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -223.765284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.765284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.777515 (E_RNA) where: Base-Base interactions energy: -146.756 where: short stacking energy: -63.839 Base-Backbone interact. energy: -0.001 local terms energy: -77.020924 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -220.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.527440 (E_RNA) where: Base-Base interactions energy: -143.874 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.029 local terms energy: -76.625056 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -205.332743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.332743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.387646 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.129 local terms energy: -71.629713 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -156.784938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.784938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.796921 (E_RNA) where: Base-Base interactions energy: -94.353 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.093 local terms energy: -62.351792 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -152.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.414889 (E_RNA) where: Base-Base interactions energy: -91.376 where: short stacking energy: -45.178 Base-Backbone interact. energy: -0.815 local terms energy: -60.223098 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -162.599521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.599521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.862511 (E_RNA) where: Base-Base interactions energy: -96.381 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.059 local terms energy: -66.423282 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -122.419247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.419247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.753062 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -36.375 Base-Backbone interact. energy: 2.999 local terms energy: -52.829148 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -132.674660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.731395 (E_RNA) where: Base-Base interactions energy: -80.250 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.063 local terms energy: -52.418706 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -228.975061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.975061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.174947 (E_RNA) where: Base-Base interactions energy: -151.983 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.002 local terms energy: -77.190302 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -226.860763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.860763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.899801 (E_RNA) where: Base-Base interactions energy: -147.789 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.086 local terms energy: -79.024421 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -217.809579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.809579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.809579 (E_RNA) where: Base-Base interactions energy: -147.621 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.240 local terms energy: -69.948820 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.050000 Total energy: -215.176165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.176165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.218470 (E_RNA) where: Base-Base interactions energy: -136.504 where: short stacking energy: -63.599 Base-Backbone interact. energy: -0.587 local terms energy: -78.127294 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -201.833825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.833825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.897881 (E_RNA) where: Base-Base interactions energy: -136.480 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.004 local terms energy: -65.413734 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -145.588165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.588165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.813291 (E_RNA) where: Base-Base interactions energy: -84.854 where: short stacking energy: -41.644 Base-Backbone interact. energy: 1.312 local terms energy: -62.271474 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -162.919223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.919223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957832 (E_RNA) where: Base-Base interactions energy: -103.328 where: short stacking energy: -45.897 Base-Backbone interact. energy: -0.233 local terms energy: -59.396699 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -130.349942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.355965 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.780 local terms energy: -54.891514 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -160.003910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.003910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.116240 (E_RNA) where: Base-Base interactions energy: -97.039 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.148 local terms energy: -62.928847 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -150.381969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.381969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.420754 (E_RNA) where: Base-Base interactions energy: -92.612 where: short stacking energy: -35.553 Base-Backbone interact. energy: 0.499 local terms energy: -58.307704 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -227.287623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.287623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.307513 (E_RNA) where: Base-Base interactions energy: -157.507 where: short stacking energy: -59.782 Base-Backbone interact. energy: -0.085 local terms energy: -69.715003 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -230.040724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.088514 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.016 local terms energy: -73.070430 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -220.793269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.793269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.810829 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.002 local terms energy: -75.553215 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -226.302216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.302216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.352062 (E_RNA) where: Base-Base interactions energy: -159.608 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.003 local terms energy: -66.740434 where: bonds (distance) C4'-P energy: -5.516 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -199.613392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.613392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.755666 (E_RNA) where: Base-Base interactions energy: -142.836 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.050 local terms energy: -56.870189 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -161.666808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.666808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852735 (E_RNA) where: Base-Base interactions energy: -100.113 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.806 local terms energy: -60.934286 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -141.979022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171492 (E_RNA) where: Base-Base interactions energy: -81.068 where: short stacking energy: -37.800 Base-Backbone interact. energy: -0.031 local terms energy: -61.072375 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -5.616 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -146.740706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.740706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.855270 (E_RNA) where: Base-Base interactions energy: -92.680 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.183 local terms energy: -53.991640 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -142.848052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.964173 (E_RNA) where: Base-Base interactions energy: -87.051 where: short stacking energy: -37.274 Base-Backbone interact. energy: -1.053 local terms energy: -54.859650 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -143.004112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.004112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.038461 (E_RNA) where: Base-Base interactions energy: -81.578 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.157 local terms energy: -61.303349 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -232.265349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.265349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.314677 (E_RNA) where: Base-Base interactions energy: -160.313 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.666 local terms energy: -71.335282 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -229.203817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.203817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.219253 (E_RNA) where: Base-Base interactions energy: -157.785 where: short stacking energy: -65.895 Base-Backbone interact. energy: -0.147 local terms energy: -71.286572 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -223.404667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.404667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.418110 (E_RNA) where: Base-Base interactions energy: -149.656 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.578 local terms energy: -73.183864 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -195.541056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.541056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.541056 (E_RNA) where: Base-Base interactions energy: -129.306 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.691 local terms energy: -65.544575 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -203.557195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.557195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.655938 (E_RNA) where: Base-Base interactions energy: -136.121 where: short stacking energy: -57.258 Base-Backbone interact. energy: -0.615 local terms energy: -66.919173 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -143.817567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.817567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917680 (E_RNA) where: Base-Base interactions energy: -91.617 where: short stacking energy: -42.510 Base-Backbone interact. energy: -0.424 local terms energy: -51.877587 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -148.074021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.074021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.339862 (E_RNA) where: Base-Base interactions energy: -87.624 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.593 local terms energy: -60.122756 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -151.211416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.211416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.639617 (E_RNA) where: Base-Base interactions energy: -90.117 where: short stacking energy: -39.373 Base-Backbone interact. energy: -0.102 local terms energy: -61.420096 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -134.137693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.137693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.257493 (E_RNA) where: Base-Base interactions energy: -79.141 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.104 local terms energy: -55.012865 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -119.692703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.692703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.719352 (E_RNA) where: Base-Base interactions energy: -71.188 where: short stacking energy: -26.200 Base-Backbone interact. energy: 1.783 local terms energy: -50.313956 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -225.492111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.492111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.559363 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.050 local terms energy: -73.061839 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -220.767852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.767852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.767852 (E_RNA) where: Base-Base interactions energy: -152.956 where: short stacking energy: -60.428 Base-Backbone interact. energy: -1.387 local terms energy: -66.425103 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -195.352193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.352193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.461031 (E_RNA) where: Base-Base interactions energy: -129.508 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.133 local terms energy: -65.819951 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -214.021170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.025122 (E_RNA) where: Base-Base interactions energy: -146.101 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.178 local terms energy: -67.746010 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -195.398028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.398028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.398028 (E_RNA) where: Base-Base interactions energy: -126.496 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.433 local terms energy: -68.468934 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -140.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.185721 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -38.963 Base-Backbone interact. energy: 0.160 local terms energy: -52.693162 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -183.685887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.685887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.718243 (E_RNA) where: Base-Base interactions energy: -127.070 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.286 local terms energy: -56.363137 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -145.938240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.938240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.006704 (E_RNA) where: Base-Base interactions energy: -78.951 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.233 local terms energy: -66.822871 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -139.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.600418 (E_RNA) where: Base-Base interactions energy: -86.564 where: short stacking energy: -32.335 Base-Backbone interact. energy: 0.516 local terms energy: -53.552882 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: -0.000 (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: 450 Temperature: 1.350000 Total energy: -119.561797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.561797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.720696 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -26.109 Base-Backbone interact. energy: -0.288 local terms energy: -50.238795 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -228.121547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.121547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.206824 (E_RNA) where: Base-Base interactions energy: -156.434 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.404 local terms energy: -71.368681 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -207.331443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.331443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.343505 (E_RNA) where: Base-Base interactions energy: -132.457 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.002 local terms energy: -74.884924 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -213.567869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.567869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.567869 (E_RNA) where: Base-Base interactions energy: -140.751 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.419 local terms energy: -72.397633 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -207.254332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.254332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.257904 (E_RNA) where: Base-Base interactions energy: -135.830 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.166 local terms energy: -71.261412 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -220.271007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.271007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.362268 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -58.962 Base-Backbone interact. energy: -0.025 local terms energy: -77.720000 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -217.349692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.349692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.349692 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.127 local terms energy: -72.332945 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -147.851975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.851975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.878478 (E_RNA) where: Base-Base interactions energy: -85.118 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.026 local terms energy: -62.734530 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -134.509041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.959372 (E_RNA) where: Base-Base interactions energy: -88.542 where: short stacking energy: -45.260 Base-Backbone interact. energy: 0.030 local terms energy: -46.446597 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -8.231 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -143.688225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.688225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.777950 (E_RNA) where: Base-Base interactions energy: -86.123 where: short stacking energy: -35.689 Base-Backbone interact. energy: -0.393 local terms energy: -57.262137 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -2.415 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -128.036635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.036635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.290670 (E_RNA) where: Base-Base interactions energy: -76.519 where: short stacking energy: -34.921 Base-Backbone interact. energy: -0.716 local terms energy: -51.055982 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -237.723680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.723680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.723680 (E_RNA) where: Base-Base interactions energy: -161.918 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.530 local terms energy: -75.276220 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -218.099692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.099692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.185257 (E_RNA) where: Base-Base interactions energy: -138.279 where: short stacking energy: -64.979 Base-Backbone interact. energy: -0.108 local terms energy: -79.798526 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -228.152761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.152761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.159273 (E_RNA) where: Base-Base interactions energy: -161.355 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.415 local terms energy: -66.388574 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -215.723228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.723228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.747372 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.010 local terms energy: -71.019565 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -199.183536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.183536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.546346 (E_RNA) where: Base-Base interactions energy: -141.538 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.842 local terms energy: -57.165446 where: bonds (distance) C4'-P energy: -4.086 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -197.544438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.544438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.593636 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.003 local terms energy: -70.503478 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -151.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.592448 (E_RNA) where: Base-Base interactions energy: -93.197 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.514 local terms energy: -57.882175 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -137.579425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.579425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.712191 (E_RNA) where: Base-Base interactions energy: -81.409 where: short stacking energy: -44.130 Base-Backbone interact. energy: 0.131 local terms energy: -56.434034 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -140.215579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.215579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.519148 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.476 local terms energy: -56.101671 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -129.979594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.979594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.128449 (E_RNA) where: Base-Base interactions energy: -79.411 where: short stacking energy: -32.677 Base-Backbone interact. energy: 0.255 local terms energy: -50.973001 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -2.607 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -234.989270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.989270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.993774 (E_RNA) where: Base-Base interactions energy: -154.171 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.697 local terms energy: -80.125671 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -219.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.577827 (E_RNA) where: Base-Base interactions energy: -147.570 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.008 local terms energy: -71.999425 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -221.072317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.072317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.304588 (E_RNA) where: Base-Base interactions energy: -148.153 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.003 local terms energy: -73.148298 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -223.680891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.680891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.680891 (E_RNA) where: Base-Base interactions energy: -148.014 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.000 local terms energy: -75.666498 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.100000 Total energy: -207.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.555239 (E_RNA) where: Base-Base interactions energy: -139.989 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.554 local terms energy: -67.011856 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -172.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.133223 (E_RNA) where: Base-Base interactions energy: -112.916 where: short stacking energy: -49.513 Base-Backbone interact. energy: 1.086 local terms energy: -61.303604 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -149.175619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.175619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.230301 (E_RNA) where: Base-Base interactions energy: -88.641 where: short stacking energy: -28.243 Base-Backbone interact. energy: -0.254 local terms energy: -60.335998 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -152.520040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.520040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.637609 (E_RNA) where: Base-Base interactions energy: -94.604 where: short stacking energy: -40.705 Base-Backbone interact. energy: 1.953 local terms energy: -59.986612 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -150.004095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.004095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.493076 (E_RNA) where: Base-Base interactions energy: -89.150 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.126 local terms energy: -61.217790 where: bonds (distance) C4'-P energy: -7.804 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -141.972848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.972848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.052574 (E_RNA) where: Base-Base interactions energy: -86.528 where: short stacking energy: -34.646 Base-Backbone interact. energy: 0.142 local terms energy: -55.666558 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -232.414582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.414582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.422189 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -59.657 Base-Backbone interact. energy: -0.104 local terms energy: -75.049996 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -226.529243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.582200 (E_RNA) where: Base-Base interactions energy: -148.828 where: short stacking energy: -57.218 Base-Backbone interact. energy: 0.214 local terms energy: -77.968502 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -220.980276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.980276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.047653 (E_RNA) where: Base-Base interactions energy: -140.945 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.184 local terms energy: -79.918789 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -201.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512174 (E_RNA) where: Base-Base interactions energy: -135.418 where: short stacking energy: -49.754 Base-Backbone interact. energy: -0.255 local terms energy: -65.838551 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -206.212322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.212322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.367395 (E_RNA) where: Base-Base interactions energy: -149.591 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.359 local terms energy: -56.417717 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -175.139943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.139943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.152529 (E_RNA) where: Base-Base interactions energy: -107.697 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.003 local terms energy: -67.453314 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -142.328849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.328849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.491813 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.554 local terms energy: -59.616127 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -148.023094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.023094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.071095 (E_RNA) where: Base-Base interactions energy: -82.366 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.434 local terms energy: -65.270341 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -127.595908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.595908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.978737 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.197 local terms energy: -56.383182 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -139.272506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.272506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.368784 (E_RNA) where: Base-Base interactions energy: -83.256 where: short stacking energy: -41.218 Base-Backbone interact. energy: 1.871 local terms energy: -57.983872 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -225.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.343668 (E_RNA) where: Base-Base interactions energy: -157.300 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.118 local terms energy: -67.924843 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 0.950000 Total energy: -234.375921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.375921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.375921 (E_RNA) where: Base-Base interactions energy: -157.359 where: short stacking energy: -56.752 Base-Backbone interact. energy: -0.063 local terms energy: -76.953984 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.000000 Total energy: -220.175072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.175072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.302246 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -57.446 Base-Backbone interact. energy: 0.159 local terms energy: -71.397043 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -212.893621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.893621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.071499 (E_RNA) where: Base-Base interactions energy: -144.525 where: short stacking energy: -60.133 Base-Backbone interact. energy: 1.625 local terms energy: -70.171324 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -196.355535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.620228 (E_RNA) where: Base-Base interactions energy: -129.571 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.298 local terms energy: -66.750505 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -150.699574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.699574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.824800 (E_RNA) where: Base-Base interactions energy: -90.325 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.038 local terms energy: -60.462238 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -151.538507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.538507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.717869 (E_RNA) where: Base-Base interactions energy: -95.556 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.191 local terms energy: -55.970660 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -154.991694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.991694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.053518 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.097 local terms energy: -64.521380 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -148.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.458564 (E_RNA) where: Base-Base interactions energy: -85.847 where: short stacking energy: -34.608 Base-Backbone interact. energy: 1.264 local terms energy: -63.875445 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -130.843609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.843609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.385601 (E_RNA) where: Base-Base interactions energy: -84.237 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.193 local terms energy: -46.955522 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -235.412013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.412013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.578712 (E_RNA) where: Base-Base interactions energy: -157.870 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.007 local terms energy: -77.701399 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -231.120117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.120117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.148360 (E_RNA) where: Base-Base interactions energy: -158.611 where: short stacking energy: -68.800 Base-Backbone interact. energy: -0.062 local terms energy: -72.474895 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -217.169424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.169424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.169424 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.306 local terms energy: -69.583498 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: -0.000 (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: 456 Temperature: 1.050000 Total energy: -202.669411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.669411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.741012 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.014 local terms energy: -68.511441 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -168.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.954039 (E_RNA) where: Base-Base interactions energy: -114.583 where: short stacking energy: -44.610 Base-Backbone interact. energy: -0.510 local terms energy: -53.860570 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -154.055611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.055611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.110044 (E_RNA) where: Base-Base interactions energy: -91.866 where: short stacking energy: -45.911 Base-Backbone interact. energy: -1.339 local terms energy: -60.904821 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -152.211094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.211094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.890694 (E_RNA) where: Base-Base interactions energy: -99.313 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.151 local terms energy: -53.426923 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -139.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.523514 (E_RNA) where: Base-Base interactions energy: -76.179 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.439 local terms energy: -62.904941 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -137.634919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.634919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.665547 (E_RNA) where: Base-Base interactions energy: -83.023 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.453 local terms energy: -54.189310 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -153.836755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.836755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.402561 (E_RNA) where: Base-Base interactions energy: -91.449 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.102 local terms energy: -62.851411 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -243.723343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.899046 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.773 local terms energy: -74.437152 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -225.184095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.184095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.228587 (E_RNA) where: Base-Base interactions energy: -151.437 where: short stacking energy: -58.556 Base-Backbone interact. energy: 0.761 local terms energy: -74.553208 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -220.044244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.044244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.178681 (E_RNA) where: Base-Base interactions energy: -146.367 where: short stacking energy: -70.255 Base-Backbone interact. energy: -0.096 local terms energy: -73.715857 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -224.654342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.697912 (E_RNA) where: Base-Base interactions energy: -151.091 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.353 local terms energy: -73.254661 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -167.381340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.381340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.446966 (E_RNA) where: Base-Base interactions energy: -100.955 where: short stacking energy: -51.814 Base-Backbone interact. energy: -0.099 local terms energy: -66.393317 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -156.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.541058 (E_RNA) where: Base-Base interactions energy: -93.934 where: short stacking energy: -38.068 Base-Backbone interact. energy: -0.016 local terms energy: -62.591036 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -191.885341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.885341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.142613 (E_RNA) where: Base-Base interactions energy: -124.816 where: short stacking energy: -48.624 Base-Backbone interact. energy: -0.050 local terms energy: -68.276802 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -153.893753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.893753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.977611 (E_RNA) where: Base-Base interactions energy: -98.797 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.980 local terms energy: -54.200598 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -137.382323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.382323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.509061 (E_RNA) where: Base-Base interactions energy: -82.328 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.338 local terms energy: -54.843036 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -128.838418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.838418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.900168 (E_RNA) where: Base-Base interactions energy: -73.283 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.073 local terms energy: -55.544233 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -235.474535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.474535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.498464 (E_RNA) where: Base-Base interactions energy: -157.441 where: short stacking energy: -62.820 Base-Backbone interact. energy: 0.204 local terms energy: -78.261597 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -230.821930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.821930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.967823 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.001 local terms energy: -79.304214 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -233.364121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.364121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.367755 (E_RNA) where: Base-Base interactions energy: -153.767 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.591 local terms energy: -79.009545 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -205.190459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.190459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.270488 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.004 local terms energy: -68.425549 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -162.307221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.307221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.359905 (E_RNA) where: Base-Base interactions energy: -100.581 where: short stacking energy: -38.704 Base-Backbone interact. energy: -0.408 local terms energy: -61.370910 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -160.647788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.647788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.869193 (E_RNA) where: Base-Base interactions energy: -103.196 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.263 local terms energy: -57.410282 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -187.698913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.698913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.238158 (E_RNA) where: Base-Base interactions energy: -118.400 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.452 local terms energy: -69.385821 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.539 (S_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: 458 Temperature: 1.250000 Total energy: -170.889988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.297430 (E_RNA) where: Base-Base interactions energy: -114.628 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.176 local terms energy: -56.493935 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -137.716596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.716596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.927630 (E_RNA) where: Base-Base interactions energy: -81.241 where: short stacking energy: -38.025 Base-Backbone interact. energy: 0.087 local terms energy: -56.773703 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -142.387903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.387903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.457204 (E_RNA) where: Base-Base interactions energy: -80.456 where: short stacking energy: -40.546 Base-Backbone interact. energy: -0.147 local terms energy: -61.854090 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -224.639515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639515 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.827 local terms energy: -73.979650 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -223.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.616150 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -59.667 Base-Backbone interact. energy: -0.366 local terms energy: -73.635918 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -211.984344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.984344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.984344 (E_RNA) where: Base-Base interactions energy: -142.704 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.158 local terms energy: -69.122934 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -160.269233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.269233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.419177 (E_RNA) where: Base-Base interactions energy: -88.713 where: short stacking energy: -43.340 Base-Backbone interact. energy: 1.479 local terms energy: -73.185120 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -224.974565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.974565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051198 (E_RNA) where: Base-Base interactions energy: -148.762 where: short stacking energy: -66.562 Base-Backbone interact. energy: -0.102 local terms energy: -76.187317 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -160.224169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.224169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.225771 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -49.326 Base-Backbone interact. energy: -0.947 local terms energy: -63.222774 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -144.181593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.494009 (E_RNA) where: Base-Base interactions energy: -86.270 where: short stacking energy: -41.657 Base-Backbone interact. energy: 0.067 local terms energy: -58.290451 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -148.809475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.809475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.831986 (E_RNA) where: Base-Base interactions energy: -91.869 where: short stacking energy: -39.476 Base-Backbone interact. energy: -0.105 local terms energy: -56.857799 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -141.360543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.360543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.584726 (E_RNA) where: Base-Base interactions energy: -81.789 where: short stacking energy: -34.562 Base-Backbone interact. energy: 0.828 local terms energy: -60.624626 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -129.694327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.694327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.286027 (E_RNA) where: Base-Base interactions energy: -76.660 where: short stacking energy: -39.373 Base-Backbone interact. energy: -0.074 local terms energy: -53.552593 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -229.238516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.238516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.262176 (E_RNA) where: Base-Base interactions energy: -146.112 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.286 local terms energy: -82.863763 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -215.460409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.460409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.603102 (E_RNA) where: Base-Base interactions energy: -136.837 where: short stacking energy: -62.557 Base-Backbone interact. energy: -0.300 local terms energy: -78.465661 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -222.646816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.646816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756000 (E_RNA) where: Base-Base interactions energy: -153.908 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.042 local terms energy: -68.806196 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -159.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.809386 (E_RNA) where: Base-Base interactions energy: -103.902 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.246 local terms energy: -55.660880 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -216.736080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.736080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.736080 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -56.864 Base-Backbone interact. energy: -0.142 local terms energy: -68.123344 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -147.219888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.219888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.317741 (E_RNA) where: Base-Base interactions energy: -87.838 where: short stacking energy: -37.125 Base-Backbone interact. energy: 0.755 local terms energy: -60.234768 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -151.791360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.791360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.869898 (E_RNA) where: Base-Base interactions energy: -89.351 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.045 local terms energy: -62.473592 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -144.418869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.418869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.909656 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -38.203 Base-Backbone interact. energy: -0.095 local terms energy: -68.326542 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -135.121986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.121986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.330223 (E_RNA) where: Base-Base interactions energy: -82.962 where: short stacking energy: -37.620 Base-Backbone interact. energy: 0.072 local terms energy: -52.441117 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -138.563150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.563150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.563732 (E_RNA) where: Base-Base interactions energy: -85.942 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.152 local terms energy: -52.469817 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -1.342 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -231.069376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.069376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.069376 (E_RNA) where: Base-Base interactions energy: -151.037 where: short stacking energy: -59.292 Base-Backbone interact. energy: -0.002 local terms energy: -80.030354 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -230.203520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.203520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.250010 (E_RNA) where: Base-Base interactions energy: -162.662 where: short stacking energy: -69.920 Base-Backbone interact. energy: 0.961 local terms energy: -68.548474 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -206.345963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.345963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.426894 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.186 local terms energy: -81.804833 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -209.677410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677410 (E_RNA) where: Base-Base interactions energy: -135.521 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.007 local terms energy: -74.150319 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.100000 Total energy: -157.775061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.775061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.775442 (E_RNA) where: Base-Base interactions energy: -92.599 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.114 local terms energy: -65.062581 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.150000 Total energy: -154.296574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.296574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.296574 (E_RNA) where: Base-Base interactions energy: -86.883 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.102 local terms energy: -67.311697 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: -0.000 (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: 461 Temperature: 1.200000 Total energy: -154.334437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.334437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.398204 (E_RNA) where: Base-Base interactions energy: -94.681 where: short stacking energy: -40.060 Base-Backbone interact. energy: -0.884 local terms energy: -58.833255 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -147.427774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.427774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.479919 (E_RNA) where: Base-Base interactions energy: -89.856 where: short stacking energy: -42.849 Base-Backbone interact. energy: -0.374 local terms energy: -57.250624 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -138.617965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.617965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.617965 (E_RNA) where: Base-Base interactions energy: -77.711 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.120 local terms energy: -60.787227 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.350000 Total energy: -150.559776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.559776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.748162 (E_RNA) where: Base-Base interactions energy: -89.656 where: short stacking energy: -47.495 Base-Backbone interact. energy: -0.153 local terms energy: -60.939401 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -216.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.998920 (E_RNA) where: Base-Base interactions energy: -142.043 where: short stacking energy: -53.538 Base-Backbone interact. energy: -0.115 local terms energy: -74.841254 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -230.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.733508 (E_RNA) where: Base-Base interactions energy: -161.230 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.531 local terms energy: -68.972580 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -213.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094259 (E_RNA) where: Base-Base interactions energy: -139.825 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.002 local terms energy: -73.267986 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -199.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.186229 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.008 local terms energy: -63.782828 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -151.470531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.470531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.682698 (E_RNA) where: Base-Base interactions energy: -92.497 where: short stacking energy: -33.887 Base-Backbone interact. energy: 1.224 local terms energy: -60.410573 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -147.326311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.326311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.659799 (E_RNA) where: Base-Base interactions energy: -93.261 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.270 local terms energy: -54.129254 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -178.798940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.798940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.931384 (E_RNA) where: Base-Base interactions energy: -110.361 where: short stacking energy: -45.585 Base-Backbone interact. energy: -0.240 local terms energy: -68.330045 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -137.812121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.812121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.132079 (E_RNA) where: Base-Base interactions energy: -77.764 where: short stacking energy: -28.675 Base-Backbone interact. energy: -0.350 local terms energy: -60.018278 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -148.063513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.063513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.288151 (E_RNA) where: Base-Base interactions energy: -87.201 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.156 local terms energy: -60.930655 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -127.939402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.939402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026972 (E_RNA) where: Base-Base interactions energy: -73.592 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.237 local terms energy: -54.197864 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -1.934 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -220.104614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.104614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.104614 (E_RNA) where: Base-Base interactions energy: -143.888 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.322 local terms energy: -75.894778 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -236.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.588939 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -75.745 Base-Backbone interact. energy: -0.243 local terms energy: -82.075850 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -218.340866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.340866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.700125 (E_RNA) where: Base-Base interactions energy: -144.892 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.068 local terms energy: -73.740729 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -223.556326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.556326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.623868 (E_RNA) where: Base-Base interactions energy: -149.607 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.122 local terms energy: -73.894456 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -159.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.862418 (E_RNA) where: Base-Base interactions energy: -95.374 where: short stacking energy: -41.360 Base-Backbone interact. energy: 1.216 local terms energy: -65.705198 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -186.395120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.395120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.411433 (E_RNA) where: Base-Base interactions energy: -123.715 where: short stacking energy: -56.740 Base-Backbone interact. energy: -0.020 local terms energy: -62.676163 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -129.014120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.014120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.187214 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.297 local terms energy: -59.503124 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -160.391109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.391109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.595613 (E_RNA) where: Base-Base interactions energy: -95.070 where: short stacking energy: -43.427 Base-Backbone interact. energy: 1.617 local terms energy: -67.141973 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -131.734774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.734774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.734774 (E_RNA) where: Base-Base interactions energy: -81.943 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.554 local terms energy: -49.237605 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: -0.000 (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: 463 Temperature: 1.350000 Total energy: -122.451729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.451729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.606840 (E_RNA) where: Base-Base interactions energy: -75.034 where: short stacking energy: -31.707 Base-Backbone interact. energy: -0.075 local terms energy: -47.497317 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -234.346990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.346990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.364553 (E_RNA) where: Base-Base interactions energy: -156.571 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.671 local terms energy: -77.122201 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -217.971411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.275173 (E_RNA) where: Base-Base interactions energy: -138.889 where: short stacking energy: -59.043 Base-Backbone interact. energy: -1.217 local terms energy: -78.169080 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -211.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.545661 (E_RNA) where: Base-Base interactions energy: -145.251 where: short stacking energy: -58.410 Base-Backbone interact. energy: 0.318 local terms energy: -66.612981 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -211.038710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.038710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.274774 (E_RNA) where: Base-Base interactions energy: -137.928 where: short stacking energy: -48.340 Base-Backbone interact. energy: -0.071 local terms energy: -73.275597 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -203.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.785279 (E_RNA) where: Base-Base interactions energy: -127.074 where: short stacking energy: -59.378 Base-Backbone interact. energy: 0.685 local terms energy: -77.395906 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -165.138817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.138817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.260612 (E_RNA) where: Base-Base interactions energy: -108.926 where: short stacking energy: -37.592 Base-Backbone interact. energy: -0.098 local terms energy: -56.236207 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -156.938788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.938788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.966403 (E_RNA) where: Base-Base interactions energy: -99.079 where: short stacking energy: -46.006 Base-Backbone interact. energy: -1.445 local terms energy: -56.442409 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -156.193839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.563644 (E_RNA) where: Base-Base interactions energy: -91.573 where: short stacking energy: -47.432 Base-Backbone interact. energy: -0.218 local terms energy: -64.773169 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -133.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.985025 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.652 local terms energy: -53.449468 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -143.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.922867 (E_RNA) where: Base-Base interactions energy: -95.705 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.346 local terms energy: -47.871963 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -234.216173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.216173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.216173 (E_RNA) where: Base-Base interactions energy: -152.724 where: short stacking energy: -58.243 Base-Backbone interact. energy: -0.126 local terms energy: -81.366954 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -218.756747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.756747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.920619 (E_RNA) where: Base-Base interactions energy: -149.823 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.473 local terms energy: -68.624174 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -225.762935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.762935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.844059 (E_RNA) where: Base-Base interactions energy: -145.563 where: short stacking energy: -61.718 Base-Backbone interact. energy: -0.009 local terms energy: -80.272890 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -202.760276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.760276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.811068 (E_RNA) where: Base-Base interactions energy: -137.771 where: short stacking energy: -53.364 Base-Backbone interact. energy: 0.489 local terms energy: -65.529294 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -206.569318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.569318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.569318 (E_RNA) where: Base-Base interactions energy: -138.488 where: short stacking energy: -53.053 Base-Backbone interact. energy: -0.098 local terms energy: -67.983395 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.150000 Total energy: -177.208992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208992 (E_RNA) where: Base-Base interactions energy: -106.489 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.091 local terms energy: -70.628904 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.200000 Total energy: -149.032935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.032935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.032935 (E_RNA) where: Base-Base interactions energy: -89.446 where: short stacking energy: -41.799 Base-Backbone interact. energy: 1.470 local terms energy: -61.056986 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -158.952787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.952787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.952787 (E_RNA) where: Base-Base interactions energy: -94.480 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.137 local terms energy: -64.335244 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -140.056273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.056273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.099967 (E_RNA) where: Base-Base interactions energy: -85.693 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.225 local terms energy: -54.182258 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -139.165148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.165148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.165148 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.073 local terms energy: -58.305373 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -223.644116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.666539 (E_RNA) where: Base-Base interactions energy: -149.042 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.024 local terms energy: -74.600249 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -232.698424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.698424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733377 (E_RNA) where: Base-Base interactions energy: -157.541 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.080 local terms energy: -75.112416 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -224.259076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.474574 (E_RNA) where: Base-Base interactions energy: -145.008 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.023 local terms energy: -79.443548 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -209.636046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.636046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780198 (E_RNA) where: Base-Base interactions energy: -142.418 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.059 local terms energy: -67.303508 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -212.460633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.460633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.670469 (E_RNA) where: Base-Base interactions energy: -139.761 where: short stacking energy: -56.238 Base-Backbone interact. energy: -0.060 local terms energy: -72.849190 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -172.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.288256 (E_RNA) where: Base-Base interactions energy: -105.423 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.538 local terms energy: -66.326845 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -151.307060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.307060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.484311 (E_RNA) where: Base-Base interactions energy: -97.100 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.026 local terms energy: -54.357638 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -141.763291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.868221 (E_RNA) where: Base-Base interactions energy: -80.752 where: short stacking energy: -34.020 Base-Backbone interact. energy: -0.108 local terms energy: -61.008054 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -145.374215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.374215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.374215 (E_RNA) where: Base-Base interactions energy: -97.837 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.144 local terms energy: -47.393076 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -121.899598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.899598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.261016 (E_RNA) where: Base-Base interactions energy: -66.830 where: short stacking energy: -34.963 Base-Backbone interact. energy: -0.584 local terms energy: -55.846927 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -236.880865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.891519 (E_RNA) where: Base-Base interactions energy: -161.520 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.005 local terms energy: -75.366624 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -230.452047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.452047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.476010 (E_RNA) where: Base-Base interactions energy: -161.317 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.021 local terms energy: -69.137782 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -226.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811613 (E_RNA) where: Base-Base interactions energy: -154.067 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.124 local terms energy: -72.620528 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -220.598772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.598772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.787062 (E_RNA) where: Base-Base interactions energy: -140.779 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.429 local terms energy: -79.579530 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -197.032012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.032012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.033740 (E_RNA) where: Base-Base interactions energy: -132.274 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.132 local terms energy: -64.627613 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -158.335437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.335437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.756404 (E_RNA) where: Base-Base interactions energy: -95.370 where: short stacking energy: -44.300 Base-Backbone interact. energy: -0.467 local terms energy: -62.919141 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -150.967198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.967198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.300429 (E_RNA) where: Base-Base interactions energy: -87.463 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.101 local terms energy: -63.736821 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -161.075076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.217089 (E_RNA) where: Base-Base interactions energy: -102.293 where: short stacking energy: -41.842 Base-Backbone interact. energy: -0.091 local terms energy: -58.833520 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -132.584343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.584343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.614549 (E_RNA) where: Base-Base interactions energy: -76.345 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.070 local terms energy: -56.199559 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -125.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.389706 (E_RNA) where: Base-Base interactions energy: -74.026 where: short stacking energy: -30.150 Base-Backbone interact. energy: 1.748 local terms energy: -53.111105 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -233.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291674 (E_RNA) where: Base-Base interactions energy: -157.015 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.806 local terms energy: -75.470977 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -230.549907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.549907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594397 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.271 local terms energy: -77.509656 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -216.615625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.615625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.615625 (E_RNA) where: Base-Base interactions energy: -147.177 where: short stacking energy: -56.463 Base-Backbone interact. energy: -0.057 local terms energy: -69.381634 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.050000 Total energy: -217.088871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.095167 (E_RNA) where: Base-Base interactions energy: -145.997 where: short stacking energy: -59.727 Base-Backbone interact. energy: -0.021 local terms energy: -71.077251 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -216.056236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.056236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.184825 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.015 local terms energy: -72.061669 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -149.802805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.802805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.882765 (E_RNA) where: Base-Base interactions energy: -88.198 where: short stacking energy: -39.485 Base-Backbone interact. energy: -0.074 local terms energy: -61.609792 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -149.924056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.942857 (E_RNA) where: Base-Base interactions energy: -85.670 where: short stacking energy: -37.134 Base-Backbone interact. energy: -0.156 local terms energy: -64.116946 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -135.581854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.581854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.600354 (E_RNA) where: Base-Base interactions energy: -83.267 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.189 local terms energy: -52.144301 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -140.559432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.559432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.705174 (E_RNA) where: Base-Base interactions energy: -78.691 where: short stacking energy: -37.059 Base-Backbone interact. energy: -0.225 local terms energy: -61.789159 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -97.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.398649 (E_RNA) where: Base-Base interactions energy: -53.568 where: short stacking energy: -22.183 Base-Backbone interact. energy: -0.306 local terms energy: -45.525137 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: 0.196 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -223.764998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.764998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.923771 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -66.614 Base-Backbone interact. energy: -0.001 local terms energy: -77.900377 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -235.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.388591 (E_RNA) where: Base-Base interactions energy: -156.222 where: short stacking energy: -67.040 Base-Backbone interact. energy: -0.077 local terms energy: -79.089502 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: -0.000 (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: 469 Temperature: 1.000000 Total energy: -225.139837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.139837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.176354 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -62.412 Base-Backbone interact. energy: -1.529 local terms energy: -75.399966 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -211.715510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.715510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.715510 (E_RNA) where: Base-Base interactions energy: -134.159 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.249 local terms energy: -77.307359 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -210.084341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.084341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.138109 (E_RNA) where: Base-Base interactions energy: -143.724 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.028 local terms energy: -66.385998 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -149.602769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.602769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.642977 (E_RNA) where: Base-Base interactions energy: -89.303 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.575 local terms energy: -59.764477 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -146.341417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.341417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.341417 (E_RNA) where: Base-Base interactions energy: -86.926 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.122 local terms energy: -59.292818 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.250000 Total energy: -142.477895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.678864 (E_RNA) where: Base-Base interactions energy: -84.672 where: short stacking energy: -42.144 Base-Backbone interact. energy: 1.188 local terms energy: -59.195016 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -138.472624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.534081 (E_RNA) where: Base-Base interactions energy: -82.995 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.058 local terms energy: -55.480616 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -130.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.761658 (E_RNA) where: Base-Base interactions energy: -79.773 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.432 local terms energy: -50.556372 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -235.385119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.385119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.408064 (E_RNA) where: Base-Base interactions energy: -165.835 where: short stacking energy: -61.843 Base-Backbone interact. energy: 0.473 local terms energy: -70.045466 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -228.737349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.737349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.759870 (E_RNA) where: Base-Base interactions energy: -156.224 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.005 local terms energy: -72.531148 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -218.889522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889522 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -67.466 Base-Backbone interact. energy: 0.722 local terms energy: -69.997109 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.050000 Total energy: -200.796995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.796995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.861134 (E_RNA) where: Base-Base interactions energy: -130.961 where: short stacking energy: -50.001 Base-Backbone interact. energy: -0.049 local terms energy: -69.851822 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -211.058094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.058094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120832 (E_RNA) where: Base-Base interactions energy: -142.282 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.002 local terms energy: -68.836793 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -141.659188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.659188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.770998 (E_RNA) where: Base-Base interactions energy: -82.749 where: short stacking energy: -39.190 Base-Backbone interact. energy: -0.017 local terms energy: -59.004632 where: bonds (distance) C4'-P energy: -7.685 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -178.459647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.459647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459647 (E_RNA) where: Base-Base interactions energy: -115.555 where: short stacking energy: -43.947 Base-Backbone interact. energy: 0.311 local terms energy: -63.215144 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -145.994346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.994346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.029800 (E_RNA) where: Base-Base interactions energy: -86.077 where: short stacking energy: -40.980 Base-Backbone interact. energy: 4.531 local terms energy: -64.483637 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -118.927874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.927874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357610 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -19.625 Base-Backbone interact. energy: -0.439 local terms energy: -55.148328 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -137.434378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.434378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.609721 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.200 local terms energy: -56.871990 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -240.702016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.702016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.774638 (E_RNA) where: Base-Base interactions energy: -161.599 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.218 local terms energy: -78.958102 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -224.073424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.184626 (E_RNA) where: Base-Base interactions energy: -150.567 where: short stacking energy: -62.879 Base-Backbone interact. energy: -0.047 local terms energy: -73.571153 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -214.469422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.469422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.479201 (E_RNA) where: Base-Base interactions energy: -139.084 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.717 local terms energy: -74.677585 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -216.225259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.225259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391616 (E_RNA) where: Base-Base interactions energy: -137.749 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.458 local terms energy: -78.184506 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -209.529640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.562968 (E_RNA) where: Base-Base interactions energy: -135.087 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.044 local terms energy: -74.431682 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -171.452455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.452455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.500103 (E_RNA) where: Base-Base interactions energy: -112.185 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.173 local terms energy: -59.142491 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -156.050808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.050808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.182486 (E_RNA) where: Base-Base interactions energy: -101.599 where: short stacking energy: -33.089 Base-Backbone interact. energy: -0.922 local terms energy: -53.661517 where: bonds (distance) C4'-P energy: -6.508 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -117.506149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.506149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.589877 (E_RNA) where: Base-Base interactions energy: -63.142 where: short stacking energy: -33.624 Base-Backbone interact. energy: -0.127 local terms energy: -55.321288 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -146.974062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.974062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.611222 (E_RNA) where: Base-Base interactions energy: -87.543 where: short stacking energy: -50.400 Base-Backbone interact. energy: 0.411 local terms energy: -60.479963 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -135.747050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.747050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.819451 (E_RNA) where: Base-Base interactions energy: -85.376 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.007 local terms energy: -50.436955 where: bonds (distance) C4'-P energy: -4.159 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -224.627551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.627551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.854942 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.320 local terms energy: -68.302139 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -230.196887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.196887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196887 (E_RNA) where: Base-Base interactions energy: -151.632 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.089 local terms energy: -78.476431 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -202.694952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.694952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.964323 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.135 local terms energy: -66.788569 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -225.901312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.901312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040462 (E_RNA) where: Base-Base interactions energy: -148.946 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.089 local terms energy: -77.005031 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -201.007341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.007341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.009710 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -59.811 Base-Backbone interact. energy: 0.450 local terms energy: -61.297376 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -2.145 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -150.420375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.420375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.420375 (E_RNA) where: Base-Base interactions energy: -95.830 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.085 local terms energy: -54.505445 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -153.616562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.616562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.214424 (E_RNA) where: Base-Base interactions energy: -98.061 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.133 local terms energy: -56.020783 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -130.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.523474 (E_RNA) where: Base-Base interactions energy: -77.702 where: short stacking energy: -36.874 Base-Backbone interact. energy: -0.163 local terms energy: -52.658327 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -127.426421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.426421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.488597 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -36.338 Base-Backbone interact. energy: -1.111 local terms energy: -53.664977 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -138.863278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.863278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.031958 (E_RNA) where: Base-Base interactions energy: -82.442 where: short stacking energy: -39.723 Base-Backbone interact. energy: -0.032 local terms energy: -56.557429 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -2.021 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -221.931356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.931356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.931356 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.126 local terms energy: -70.710632 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -229.321124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.321124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.321124 (E_RNA) where: Base-Base interactions energy: -153.624 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.453 local terms energy: -75.244252 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -209.439015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.439015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.441160 (E_RNA) where: Base-Base interactions energy: -140.329 where: short stacking energy: -56.240 Base-Backbone interact. energy: 0.112 local terms energy: -69.223920 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -211.703647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.703647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703647 (E_RNA) where: Base-Base interactions energy: -142.189 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.261 local terms energy: -69.254054 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -197.581798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.581798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.620640 (E_RNA) where: Base-Base interactions energy: -133.569 where: short stacking energy: -55.412 Base-Backbone interact. energy: -1.260 local terms energy: -62.791751 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -153.290802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.290802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.354589 (E_RNA) where: Base-Base interactions energy: -83.517 where: short stacking energy: -39.116 Base-Backbone interact. energy: -0.002 local terms energy: -69.836005 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -132.524927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.524927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.700970 (E_RNA) where: Base-Base interactions energy: -78.413 where: short stacking energy: -36.437 Base-Backbone interact. energy: 0.984 local terms energy: -55.271811 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -141.538246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.538246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.795078 (E_RNA) where: Base-Base interactions energy: -87.634 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.153 local terms energy: -54.008088 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -140.536029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.536029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572494 (E_RNA) where: Base-Base interactions energy: -83.704 where: short stacking energy: -40.826 Base-Backbone interact. energy: -0.189 local terms energy: -56.678798 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -151.895843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.895843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.055851 (E_RNA) where: Base-Base interactions energy: -88.248 where: short stacking energy: -40.214 Base-Backbone interact. energy: -0.137 local terms energy: -63.670597 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -223.984828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.984828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.142777 (E_RNA) where: Base-Base interactions energy: -155.873 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.007 local terms energy: -68.262733 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -233.453960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.453960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.467938 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.119 local terms energy: -74.642382 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -222.819928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.819928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.045493 (E_RNA) where: Base-Base interactions energy: -138.708 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.091 local terms energy: -84.245960 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -216.565868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.565868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.579917 (E_RNA) where: Base-Base interactions energy: -143.931 where: short stacking energy: -62.957 Base-Backbone interact. energy: -0.008 local terms energy: -72.640851 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -203.620295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.620295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.655756 (E_RNA) where: Base-Base interactions energy: -138.547 where: short stacking energy: -55.838 Base-Backbone interact. energy: 2.042 local terms energy: -67.151302 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -170.737668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.737668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.782320 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -43.854 Base-Backbone interact. energy: -0.080 local terms energy: -67.151336 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -156.566550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.566550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.802700 (E_RNA) where: Base-Base interactions energy: -101.592 where: short stacking energy: -47.497 Base-Backbone interact. energy: -0.318 local terms energy: -54.892703 where: bonds (distance) C4'-P energy: -9.535 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -143.234361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.234361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.255887 (E_RNA) where: Base-Base interactions energy: -83.253 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.116 local terms energy: -59.886755 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -151.878512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.949127 (E_RNA) where: Base-Base interactions energy: -95.407 where: short stacking energy: -39.793 Base-Backbone interact. energy: 1.878 local terms energy: -58.420063 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -134.440595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.440595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.773673 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -31.515 Base-Backbone interact. energy: -0.557 local terms energy: -46.456832 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -232.732251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.732251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.792121 (E_RNA) where: Base-Base interactions energy: -152.826 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.098 local terms energy: -79.868512 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -229.611086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.611086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.611086 (E_RNA) where: Base-Base interactions energy: -161.039 where: short stacking energy: -68.209 Base-Backbone interact. energy: 0.682 local terms energy: -69.253809 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -216.498643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.498643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.576755 (E_RNA) where: Base-Base interactions energy: -146.285 where: short stacking energy: -61.464 Base-Backbone interact. energy: -0.670 local terms energy: -69.622118 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -208.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.883341 (E_RNA) where: Base-Base interactions energy: -137.511 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.011 local terms energy: -71.361635 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -203.740838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.739441 (E_RNA) where: Base-Base interactions energy: -130.096 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.019 local terms energy: -74.624516 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -201.915358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.915358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.993572 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.024 local terms energy: -66.507823 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -153.599959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.599959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.682392 (E_RNA) where: Base-Base interactions energy: -90.830 where: short stacking energy: -43.876 Base-Backbone interact. energy: -0.022 local terms energy: -62.830062 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -151.815115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.815115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.815115 (E_RNA) where: Base-Base interactions energy: -98.538 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.261 local terms energy: -53.015320 where: bonds (distance) C4'-P energy: -6.443 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -140.000901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.000901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.379445 (E_RNA) where: Base-Base interactions energy: -84.121 where: short stacking energy: -38.230 Base-Backbone interact. energy: -0.091 local terms energy: -56.166897 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -135.726401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.726401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.893363 (E_RNA) where: Base-Base interactions energy: -77.942 where: short stacking energy: -36.894 Base-Backbone interact. energy: -0.100 local terms energy: -57.851704 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -232.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.783327 (E_RNA) where: Base-Base interactions energy: -151.546 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.000 local terms energy: -81.237504 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -212.906695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.906695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.148724 (E_RNA) where: Base-Base interactions energy: -146.786 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.068 local terms energy: -66.295268 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -208.956357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.956357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.103020 (E_RNA) where: Base-Base interactions energy: -137.337 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.241 local terms energy: -71.525480 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -208.293293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.293293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.659688 (E_RNA) where: Base-Base interactions energy: -138.708 where: short stacking energy: -62.518 Base-Backbone interact. energy: -0.439 local terms energy: -69.512160 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -206.039921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.039921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.327381 (E_RNA) where: Base-Base interactions energy: -145.945 where: short stacking energy: -56.425 Base-Backbone interact. energy: 1.633 local terms energy: -62.015293 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -199.781541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.781541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.793592 (E_RNA) where: Base-Base interactions energy: -135.083 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.242 local terms energy: -64.468736 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -162.701770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.701770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.703597 (E_RNA) where: Base-Base interactions energy: -103.521 where: short stacking energy: -54.743 Base-Backbone interact. energy: -0.139 local terms energy: -59.043956 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -148.137590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.137590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.204332 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.069 local terms energy: -62.719500 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -145.448460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.448460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.490816 (E_RNA) where: Base-Base interactions energy: -79.862 where: short stacking energy: -41.653 Base-Backbone interact. energy: 0.479 local terms energy: -66.108087 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -135.772939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.772939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.837310 (E_RNA) where: Base-Base interactions energy: -93.375 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.258 local terms energy: -42.203769 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -236.115318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.115318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.115318 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.007 local terms energy: -68.797400 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: -0.000 (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: 477 Temperature: 0.950000 Total energy: -226.423105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.423105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503094 (E_RNA) where: Base-Base interactions energy: -148.417 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.587 local terms energy: -77.499388 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -219.425987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.425987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.585575 (E_RNA) where: Base-Base interactions energy: -145.238 where: short stacking energy: -63.409 Base-Backbone interact. energy: 1.784 local terms energy: -76.132054 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -219.791423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.791423 (E_RNA) where: Base-Base interactions energy: -149.279 where: short stacking energy: -65.049 Base-Backbone interact. energy: -0.581 local terms energy: -69.930861 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.100000 Total energy: -199.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.929864 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -58.832 Base-Backbone interact. energy: -0.575 local terms energy: -71.234773 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -200.193646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.193646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.249782 (E_RNA) where: Base-Base interactions energy: -125.838 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.149 local terms energy: -74.262778 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -144.238479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.238479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.316133 (E_RNA) where: Base-Base interactions energy: -85.758 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.115 local terms energy: -58.443070 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -2.000 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -150.827736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.827736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.918594 (E_RNA) where: Base-Base interactions energy: -94.392 where: short stacking energy: -42.244 Base-Backbone interact. energy: 0.719 local terms energy: -57.245828 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -141.837602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.837602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.889213 (E_RNA) where: Base-Base interactions energy: -82.174 where: short stacking energy: -38.821 Base-Backbone interact. energy: -1.096 local terms energy: -58.619200 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -127.762006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.762006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.835939 (E_RNA) where: Base-Base interactions energy: -76.964 where: short stacking energy: -38.868 Base-Backbone interact. energy: -0.349 local terms energy: -50.523733 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -234.970169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.970169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.978485 (E_RNA) where: Base-Base interactions energy: -158.224 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.053 local terms energy: -76.700882 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -226.844688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.869995 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.006 local terms energy: -73.605848 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -221.122269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.122269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.131335 (E_RNA) where: Base-Base interactions energy: -146.450 where: short stacking energy: -59.559 Base-Backbone interact. energy: -0.230 local terms energy: -74.451602 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -214.528391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.528391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.839192 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -61.362 Base-Backbone interact. energy: 0.153 local terms energy: -79.174001 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -212.268377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.324016 (E_RNA) where: Base-Base interactions energy: -145.844 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.009 local terms energy: -66.470455 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -159.077624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.077624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.202851 (E_RNA) where: Base-Base interactions energy: -95.969 where: short stacking energy: -49.622 Base-Backbone interact. energy: 0.049 local terms energy: -63.282831 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -151.315182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.315182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.315182 (E_RNA) where: Base-Base interactions energy: -86.886 where: short stacking energy: -31.825 Base-Backbone interact. energy: 0.251 local terms energy: -64.679761 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -136.018421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.018421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.334366 (E_RNA) where: Base-Base interactions energy: -73.120 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.099 local terms energy: -63.115316 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -164.615982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.615982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.631205 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -40.695 Base-Backbone interact. energy: 0.555 local terms energy: -54.719399 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -1.342 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -139.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.599954 (E_RNA) where: Base-Base interactions energy: -82.665 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.070 local terms energy: -56.865070 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -231.714710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.714710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.718400 (E_RNA) where: Base-Base interactions energy: -159.932 where: short stacking energy: -58.771 Base-Backbone interact. energy: 1.282 local terms energy: -73.068040 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -221.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.500497 (E_RNA) where: Base-Base interactions energy: -145.496 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.041 local terms energy: -75.963926 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -221.825008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.825008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.825008 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -61.370 Base-Backbone interact. energy: 0.087 local terms energy: -70.170587 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -207.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.554590 (E_RNA) where: Base-Base interactions energy: -135.938 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.022 local terms energy: -71.594820 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -198.110648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110648 (E_RNA) where: Base-Base interactions energy: -130.090 where: short stacking energy: -56.649 Base-Backbone interact. energy: -0.570 local terms energy: -67.450581 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -154.613270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.613270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.722761 (E_RNA) where: Base-Base interactions energy: -100.259 where: short stacking energy: -35.732 Base-Backbone interact. energy: 0.858 local terms energy: -55.321649 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -157.288429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.288429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.483744 (E_RNA) where: Base-Base interactions energy: -97.360 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.562 local terms energy: -59.561401 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -154.795200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.795200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887720 (E_RNA) where: Base-Base interactions energy: -89.029 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.080 local terms energy: -65.778826 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -148.443275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.443275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.870037 (E_RNA) where: Base-Base interactions energy: -81.243 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.016 local terms energy: -67.611426 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -134.903779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.953366 (E_RNA) where: Base-Base interactions energy: -86.912 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.115 local terms energy: -47.926574 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -231.889444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.889444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.944391 (E_RNA) where: Base-Base interactions energy: -148.110 where: short stacking energy: -54.951 Base-Backbone interact. energy: 0.322 local terms energy: -84.156193 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -228.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593759 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -69.533 Base-Backbone interact. energy: 0.167 local terms energy: -74.345959 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -219.917141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.917141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945341 (E_RNA) where: Base-Base interactions energy: -144.492 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.912 local terms energy: -74.541285 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -205.985934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.985934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.036759 (E_RNA) where: Base-Base interactions energy: -136.484 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.148 local terms energy: -69.404593 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -211.480804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.480804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.572521 (E_RNA) where: Base-Base interactions energy: -141.864 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.077 local terms energy: -69.631858 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -152.675804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.675804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.717472 (E_RNA) where: Base-Base interactions energy: -92.227 where: short stacking energy: -43.163 Base-Backbone interact. energy: 0.352 local terms energy: -60.842570 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -144.561795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.561795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.561795 (E_RNA) where: Base-Base interactions energy: -93.696 where: short stacking energy: -28.751 Base-Backbone interact. energy: -0.166 local terms energy: -50.699898 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -150.537899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.537899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.679992 (E_RNA) where: Base-Base interactions energy: -90.297 where: short stacking energy: -34.283 Base-Backbone interact. energy: -0.449 local terms energy: -59.934192 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -136.122402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.302564 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -43.558 Base-Backbone interact. energy: 0.490 local terms energy: -49.307036 where: bonds (distance) C4'-P energy: -7.834 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -3.318 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -135.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.774249 (E_RNA) where: Base-Base interactions energy: -77.312 where: short stacking energy: -28.012 Base-Backbone interact. energy: 2.353 local terms energy: -60.814575 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -239.633550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.633550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.638728 (E_RNA) where: Base-Base interactions energy: -165.116 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.011 local terms energy: -74.511775 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -226.609594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.609594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.798149 (E_RNA) where: Base-Base interactions energy: -144.898 where: short stacking energy: -64.007 Base-Backbone interact. energy: -0.047 local terms energy: -81.852524 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -226.035779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.175061 (E_RNA) where: Base-Base interactions energy: -160.330 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.559 local terms energy: -65.286146 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -217.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.247554 (E_RNA) where: Base-Base interactions energy: -146.681 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.025 local terms energy: -70.541682 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -213.476982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.616393 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -61.043 Base-Backbone interact. energy: -0.077 local terms energy: -72.801500 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -161.727342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.727342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.864284 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -47.009 Base-Backbone interact. energy: 0.552 local terms energy: -74.479490 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -157.135451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.135451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.218142 (E_RNA) where: Base-Base interactions energy: -96.550 where: short stacking energy: -42.577 Base-Backbone interact. energy: 1.265 local terms energy: -61.933577 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -141.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.215590 (E_RNA) where: Base-Base interactions energy: -76.302 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.067 local terms energy: -64.846373 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -150.821844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.890347 (E_RNA) where: Base-Base interactions energy: -94.981 where: short stacking energy: -49.552 Base-Backbone interact. energy: -0.135 local terms energy: -55.773978 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -134.822885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.822885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.083498 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -29.772 Base-Backbone interact. energy: -1.082 local terms energy: -57.545950 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -237.705712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.705712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.766688 (E_RNA) where: Base-Base interactions energy: -156.792 where: short stacking energy: -69.626 Base-Backbone interact. energy: -0.805 local terms energy: -80.168934 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -226.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.766555 (E_RNA) where: Base-Base interactions energy: -150.802 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.121 local terms energy: -75.843261 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -225.958539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.958539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.958539 (E_RNA) where: Base-Base interactions energy: -147.241 where: short stacking energy: -59.515 Base-Backbone interact. energy: -0.492 local terms energy: -78.225874 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -221.581457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.581457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616180 (E_RNA) where: Base-Base interactions energy: -145.396 where: short stacking energy: -53.597 Base-Backbone interact. energy: 0.454 local terms energy: -76.674032 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -210.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.702172 (E_RNA) where: Base-Base interactions energy: -138.282 where: short stacking energy: -54.885 Base-Backbone interact. energy: -0.283 local terms energy: -72.136419 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -147.876632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.876632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.067395 (E_RNA) where: Base-Base interactions energy: -87.717 where: short stacking energy: -35.720 Base-Backbone interact. energy: -0.216 local terms energy: -60.133754 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -169.178028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.178028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.198652 (E_RNA) where: Base-Base interactions energy: -101.624 where: short stacking energy: -46.372 Base-Backbone interact. energy: -0.339 local terms energy: -67.235245 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -140.898938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.898938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.095697 (E_RNA) where: Base-Base interactions energy: -89.134 where: short stacking energy: -38.035 Base-Backbone interact. energy: 0.514 local terms energy: -52.476151 where: bonds (distance) C4'-P energy: -8.202 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -137.509192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.509192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.553505 (E_RNA) where: Base-Base interactions energy: -76.738 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.136 local terms energy: -60.679689 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -138.016501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.016501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.228461 (E_RNA) where: Base-Base interactions energy: -84.819 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.156 local terms energy: -53.253257 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -242.120774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.120774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.145476 (E_RNA) where: Base-Base interactions energy: -167.001 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.004 local terms energy: -75.140071 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -234.319583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.319583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.320411 (E_RNA) where: Base-Base interactions energy: -160.113 where: short stacking energy: -61.763 Base-Backbone interact. energy: -0.147 local terms energy: -74.060453 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -210.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.079001 (E_RNA) where: Base-Base interactions energy: -140.524 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.001 local terms energy: -70.553435 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -208.165245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.165245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.515226 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.014 local terms energy: -67.130284 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -208.107794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.107794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.202377 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.602 local terms energy: -78.738377 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -164.379138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.379138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456680 (E_RNA) where: Base-Base interactions energy: -101.285 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.121 local terms energy: -63.051178 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -154.111296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.111296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.236697 (E_RNA) where: Base-Base interactions energy: -95.281 where: short stacking energy: -35.807 Base-Backbone interact. energy: -1.723 local terms energy: -57.233189 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -140.081520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.081520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.230822 (E_RNA) where: Base-Base interactions energy: -86.444 where: short stacking energy: -42.134 Base-Backbone interact. energy: 0.001 local terms energy: -53.787884 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -137.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.568765 (E_RNA) where: Base-Base interactions energy: -83.503 where: short stacking energy: -40.672 Base-Backbone interact. energy: -0.056 local terms energy: -54.009319 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -137.043600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.043600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.049115 (E_RNA) where: Base-Base interactions energy: -72.185 where: short stacking energy: -39.322 Base-Backbone interact. energy: 0.010 local terms energy: -65.873866 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -236.715221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.715221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.765808 (E_RNA) where: Base-Base interactions energy: -156.411 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.193 local terms energy: -80.162028 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -238.630054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.630054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714498 (E_RNA) where: Base-Base interactions energy: -161.133 where: short stacking energy: -63.886 Base-Backbone interact. energy: -1.022 local terms energy: -76.559852 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -209.058252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.058252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.132211 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.097 local terms energy: -69.112056 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -175.588185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.588185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.903775 (E_RNA) where: Base-Base interactions energy: -111.761 where: short stacking energy: -56.007 Base-Backbone interact. energy: -0.277 local terms energy: -63.866127 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -203.815855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.815855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.815855 (E_RNA) where: Base-Base interactions energy: -131.485 where: short stacking energy: -52.954 Base-Backbone interact. energy: -0.090 local terms energy: -72.241073 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.150000 Total energy: -157.376017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.376017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.577284 (E_RNA) where: Base-Base interactions energy: -98.607 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.692 local terms energy: -58.278076 where: bonds (distance) C4'-P energy: -5.548 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -150.515047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.515047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.565995 (E_RNA) where: Base-Base interactions energy: -88.364 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.092 local terms energy: -62.109522 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -147.583971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.583971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.623462 (E_RNA) where: Base-Base interactions energy: -89.966 where: short stacking energy: -43.766 Base-Backbone interact. energy: -0.166 local terms energy: -57.491575 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -140.456935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.456935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.544598 (E_RNA) where: Base-Base interactions energy: -82.547 where: short stacking energy: -30.218 Base-Backbone interact. energy: -0.533 local terms energy: -57.464049 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -131.819062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.819062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.957662 (E_RNA) where: Base-Base interactions energy: -92.601 where: short stacking energy: -43.547 Base-Backbone interact. energy: 0.530 local terms energy: -39.886779 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: 2.848 flat angles P-C4'-P energy: -3.427 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -235.484006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.484006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.485237 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.543 local terms energy: -67.205168 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -227.064000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.064000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.155634 (E_RNA) where: Base-Base interactions energy: -144.865 where: short stacking energy: -59.623 Base-Backbone interact. energy: -0.254 local terms energy: -82.036674 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -219.910516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.910516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.937841 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -58.518 Base-Backbone interact. energy: -0.146 local terms energy: -69.323350 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -209.768917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.768917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.829664 (E_RNA) where: Base-Base interactions energy: -139.677 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.408 local terms energy: -69.744116 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -155.028871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.028871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.028871 (E_RNA) where: Base-Base interactions energy: -94.842 where: short stacking energy: -39.459 Base-Backbone interact. energy: -0.098 local terms energy: -60.088994 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -156.035102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.035102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.143110 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.196 local terms energy: -51.978864 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -8.882 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -152.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.247783 (E_RNA) where: Base-Base interactions energy: -102.522 where: short stacking energy: -45.706 Base-Backbone interact. energy: 0.187 local terms energy: -50.912768 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -148.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.088196 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -41.268 Base-Backbone interact. energy: 0.041 local terms energy: -62.174320 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -136.655237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.655237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.781722 (E_RNA) where: Base-Base interactions energy: -86.228 where: short stacking energy: -39.946 Base-Backbone interact. energy: -0.118 local terms energy: -50.435293 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -134.314899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.314899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.413731 (E_RNA) where: Base-Base interactions energy: -90.587 where: short stacking energy: -38.418 Base-Backbone interact. energy: -0.023 local terms energy: -43.804079 where: bonds (distance) C4'-P energy: -6.428 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -233.676897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.676897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.676897 (E_RNA) where: Base-Base interactions energy: -155.877 where: short stacking energy: -58.505 Base-Backbone interact. energy: -0.065 local terms energy: -77.734517 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -226.247311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.247311 (E_RNA) where: Base-Base interactions energy: -143.172 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.111 local terms energy: -82.964459 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -222.028285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.028285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.064902 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.012 local terms energy: -76.515346 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -202.462947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.462947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.823344 (E_RNA) where: Base-Base interactions energy: -133.831 where: short stacking energy: -55.373 Base-Backbone interact. energy: -0.402 local terms energy: -68.590293 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -153.606402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.606402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.636899 (E_RNA) where: Base-Base interactions energy: -88.532 where: short stacking energy: -41.656 Base-Backbone interact. energy: 0.158 local terms energy: -65.262171 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -173.541009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.541009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.563156 (E_RNA) where: Base-Base interactions energy: -101.614 where: short stacking energy: -45.841 Base-Backbone interact. energy: -0.017 local terms energy: -71.932340 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -148.343182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.343182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.554093 (E_RNA) where: Base-Base interactions energy: -81.143 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.211 local terms energy: -67.200071 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -137.727380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.727380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.792575 (E_RNA) where: Base-Base interactions energy: -80.079 where: short stacking energy: -34.930 Base-Backbone interact. energy: -0.737 local terms energy: -56.976540 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -140.984795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.984795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.037938 (E_RNA) where: Base-Base interactions energy: -79.002 where: short stacking energy: -33.206 Base-Backbone interact. energy: -2.098 local terms energy: -59.937237 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -135.429704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.429704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438215 (E_RNA) where: Base-Base interactions energy: -82.096 where: short stacking energy: -33.659 Base-Backbone interact. energy: 0.105 local terms energy: -53.447404 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -234.384668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.423334 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -51.919 Base-Backbone interact. energy: 0.267 local terms energy: -68.171600 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -222.522351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.522351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.691740 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -60.151 Base-Backbone interact. energy: 0.041 local terms energy: -67.834440 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -227.078575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.078575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.092458 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.002 local terms energy: -74.129108 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -210.350959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.350959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371036 (E_RNA) where: Base-Base interactions energy: -142.728 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.096 local terms energy: -67.547391 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -153.819679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.819679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.898521 (E_RNA) where: Base-Base interactions energy: -91.048 where: short stacking energy: -41.877 Base-Backbone interact. energy: -0.157 local terms energy: -62.694026 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -193.018420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.018420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.047080 (E_RNA) where: Base-Base interactions energy: -124.295 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.029 local terms energy: -68.722828 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -143.451886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.451886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.495648 (E_RNA) where: Base-Base interactions energy: -94.335 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.690 local terms energy: -48.471278 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -144.023643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.023643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.458359 (E_RNA) where: Base-Base interactions energy: -88.257 where: short stacking energy: -40.106 Base-Backbone interact. energy: 1.831 local terms energy: -58.031522 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -160.012951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.012951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.066333 (E_RNA) where: Base-Base interactions energy: -101.352 where: short stacking energy: -42.152 Base-Backbone interact. energy: 0.495 local terms energy: -59.209357 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -111.668255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.137809 (E_RNA) where: Base-Base interactions energy: -76.102 where: short stacking energy: -31.741 Base-Backbone interact. energy: 1.718 local terms energy: -37.754353 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -233.145269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.145269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.160848 (E_RNA) where: Base-Base interactions energy: -158.610 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.490 local terms energy: -74.060068 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -231.994423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.997890 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.700 local terms energy: -78.335095 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -226.295651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.295651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.318423 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.221 local terms energy: -73.647194 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -209.929109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707782 (E_RNA) where: Base-Base interactions energy: -137.872 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.296 local terms energy: -72.539739 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -196.960788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.960788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.552135 (E_RNA) where: Base-Base interactions energy: -132.459 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.001 local terms energy: -65.091238 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -159.521451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.558180 (E_RNA) where: Base-Base interactions energy: -98.263 where: short stacking energy: -48.257 Base-Backbone interact. energy: 0.401 local terms energy: -61.696833 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -138.915054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.915054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.963999 (E_RNA) where: Base-Base interactions energy: -77.492 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.399 local terms energy: -61.072652 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -144.700273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.700273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.700273 (E_RNA) where: Base-Base interactions energy: -87.071 where: short stacking energy: -45.318 Base-Backbone interact. energy: 1.377 local terms energy: -59.006153 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: -0.000 (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: 488 Temperature: 1.300000 Total energy: -144.961622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.961622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.113431 (E_RNA) where: Base-Base interactions energy: -102.842 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.122 local terms energy: -42.149713 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -6.863 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -145.585995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.585995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.846221 (E_RNA) where: Base-Base interactions energy: -89.735 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.145 local terms energy: -55.966228 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -234.153180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.153180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.204159 (E_RNA) where: Base-Base interactions energy: -160.953 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.641 local terms energy: -72.610700 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -221.337397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.337397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.554151 (E_RNA) where: Base-Base interactions energy: -151.163 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.076 local terms energy: -70.315594 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -217.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.322694 (E_RNA) where: Base-Base interactions energy: -136.575 where: short stacking energy: -60.798 Base-Backbone interact. energy: -0.105 local terms energy: -80.642770 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -209.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210207 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -60.725 Base-Backbone interact. energy: 0.043 local terms energy: -71.309572 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -208.765206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.813864 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -56.629 Base-Backbone interact. energy: 2.044 local terms energy: -69.205677 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -149.834554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.834554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.875418 (E_RNA) where: Base-Base interactions energy: -87.908 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.786 local terms energy: -61.180738 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -149.460095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.460095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.083085 (E_RNA) where: Base-Base interactions energy: -82.813 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.308 local terms energy: -66.961668 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -159.196008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.196008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.552875 (E_RNA) where: Base-Base interactions energy: -94.368 where: short stacking energy: -43.302 Base-Backbone interact. energy: 0.268 local terms energy: -65.453304 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -147.629845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.629845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.884610 (E_RNA) where: Base-Base interactions energy: -86.830 where: short stacking energy: -27.938 Base-Backbone interact. energy: -1.454 local terms energy: -59.600738 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -126.646006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.056192 (E_RNA) where: Base-Base interactions energy: -75.191 where: short stacking energy: -37.694 Base-Backbone interact. energy: 2.380 local terms energy: -54.244989 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -230.751743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.751743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.832805 (E_RNA) where: Base-Base interactions energy: -162.154 where: short stacking energy: -60.504 Base-Backbone interact. energy: -0.023 local terms energy: -68.655908 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -227.582969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582969 (E_RNA) where: Base-Base interactions energy: -151.503 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.436 local terms energy: -75.643063 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -226.689013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.689013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.915243 (E_RNA) where: Base-Base interactions energy: -148.792 where: short stacking energy: -67.076 Base-Backbone interact. energy: -0.008 local terms energy: -78.115380 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -213.595310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.595310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.672166 (E_RNA) where: Base-Base interactions energy: -146.101 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.006 local terms energy: -67.565004 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -211.799037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.799037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.866081 (E_RNA) where: Base-Base interactions energy: -142.347 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.204 local terms energy: -69.315106 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -147.976893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.976893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.004560 (E_RNA) where: Base-Base interactions energy: -88.058 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.515 local terms energy: -59.430632 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -149.845675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.845675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.019236 (E_RNA) where: Base-Base interactions energy: -89.785 where: short stacking energy: -46.371 Base-Backbone interact. energy: 0.770 local terms energy: -61.004553 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -136.449197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.449197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.490893 (E_RNA) where: Base-Base interactions energy: -84.176 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.127 local terms energy: -52.188110 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -4.955 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -139.095864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.095864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.095864 (E_RNA) where: Base-Base interactions energy: -89.022 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.275 local terms energy: -49.798089 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -5.085 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -135.802320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.131182 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.542 local terms energy: -57.045311 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -228.414782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.414782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.584896 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.023 local terms energy: -75.485617 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -224.061038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.061038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.067205 (E_RNA) where: Base-Base interactions energy: -145.005 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.005 local terms energy: -79.057084 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -224.891338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.891338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.915342 (E_RNA) where: Base-Base interactions energy: -148.744 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.126 local terms energy: -76.045972 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -215.342195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.342195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.383677 (E_RNA) where: Base-Base interactions energy: -144.836 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.084 local terms energy: -70.463706 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -201.063700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.063700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.144956 (E_RNA) where: Base-Base interactions energy: -134.643 where: short stacking energy: -56.521 Base-Backbone interact. energy: 0.060 local terms energy: -66.562512 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -158.057925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.057925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.062381 (E_RNA) where: Base-Base interactions energy: -89.041 where: short stacking energy: -45.693 Base-Backbone interact. energy: -0.038 local terms energy: -68.983802 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -147.902027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.902027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.963120 (E_RNA) where: Base-Base interactions energy: -85.253 where: short stacking energy: -41.267 Base-Backbone interact. energy: -0.169 local terms energy: -62.541092 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -144.724738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.724738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.824495 (E_RNA) where: Base-Base interactions energy: -90.841 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.281 local terms energy: -53.703020 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -143.325376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.926127 (E_RNA) where: Base-Base interactions energy: -84.072 where: short stacking energy: -35.956 Base-Backbone interact. energy: -0.390 local terms energy: -59.463901 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -132.963709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.963709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.979092 (E_RNA) where: Base-Base interactions energy: -72.218 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.078 local terms energy: -60.683265 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -232.949486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.949486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.012859 (E_RNA) where: Base-Base interactions energy: -154.220 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.004 local terms energy: -78.788010 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -224.597964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.597964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701258 (E_RNA) where: Base-Base interactions energy: -143.777 where: short stacking energy: -64.808 Base-Backbone interact. energy: 1.791 local terms energy: -82.714846 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -214.106145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.106145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.165586 (E_RNA) where: Base-Base interactions energy: -144.448 where: short stacking energy: -60.238 Base-Backbone interact. energy: 1.475 local terms energy: -71.192943 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -201.276856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.276856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.282011 (E_RNA) where: Base-Base interactions energy: -128.948 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.105 local terms energy: -72.228645 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -211.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.494544 (E_RNA) where: Base-Base interactions energy: -138.601 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.024 local terms energy: -72.869519 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 1.150000 Total energy: -148.681007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.681007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.719120 (E_RNA) where: Base-Base interactions energy: -86.187 where: short stacking energy: -43.097 Base-Backbone interact. energy: 1.226 local terms energy: -63.757720 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -140.728935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.728935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.836473 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.035 local terms energy: -53.315181 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -146.397116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.397116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.580654 (E_RNA) where: Base-Base interactions energy: -79.308 where: short stacking energy: -38.437 Base-Backbone interact. energy: -0.306 local terms energy: -66.966586 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -143.798917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.798917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.978049 (E_RNA) where: Base-Base interactions energy: -80.075 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.157 local terms energy: -63.745847 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -133.762728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.762728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.813422 (E_RNA) where: Base-Base interactions energy: -76.889 where: short stacking energy: -31.590 Base-Backbone interact. energy: -0.126 local terms energy: -56.797945 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -230.375115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.585037 (E_RNA) where: Base-Base interactions energy: -151.739 where: short stacking energy: -65.543 Base-Backbone interact. energy: 0.115 local terms energy: -78.960129 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -229.531476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.531476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.540359 (E_RNA) where: Base-Base interactions energy: -151.983 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.081 local terms energy: -77.475865 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -3.699 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -210.135382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.135382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.220769 (E_RNA) where: Base-Base interactions energy: -140.680 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.086 local terms energy: -69.454687 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -198.199191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.405507 (E_RNA) where: Base-Base interactions energy: -133.418 where: short stacking energy: -61.427 Base-Backbone interact. energy: 0.225 local terms energy: -65.212066 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -198.552182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.914221 (E_RNA) where: Base-Base interactions energy: -130.611 where: short stacking energy: -59.505 Base-Backbone interact. energy: 0.282 local terms energy: -68.585190 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -153.248709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.248709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.309155 (E_RNA) where: Base-Base interactions energy: -91.246 where: short stacking energy: -42.980 Base-Backbone interact. energy: 0.142 local terms energy: -62.204717 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -142.386222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.386222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.598170 (E_RNA) where: Base-Base interactions energy: -80.086 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.193 local terms energy: -62.318526 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -150.825513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.863177 (E_RNA) where: Base-Base interactions energy: -103.179 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.342 local terms energy: -47.342652 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -139.035377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.035377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.051237 (E_RNA) where: Base-Base interactions energy: -76.769 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.200 local terms energy: -62.082422 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -135.886681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.886681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.915842 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.003 local terms energy: -61.783200 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -231.031023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.325249 (E_RNA) where: Base-Base interactions energy: -159.799 where: short stacking energy: -61.820 Base-Backbone interact. energy: -0.186 local terms energy: -71.339818 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -228.234973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.244833 (E_RNA) where: Base-Base interactions energy: -155.547 where: short stacking energy: -57.654 Base-Backbone interact. energy: 0.408 local terms energy: -73.106484 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -208.397676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.397676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.408594 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.146 local terms energy: -58.144719 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -2.005 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -206.670566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.670566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.670566 (E_RNA) where: Base-Base interactions energy: -132.298 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.388 local terms energy: -73.985000 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -198.899297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.899297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.924079 (E_RNA) where: Base-Base interactions energy: -125.263 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.096 local terms energy: -73.565120 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -176.683759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.683759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.809297 (E_RNA) where: Base-Base interactions energy: -104.978 where: short stacking energy: -44.447 Base-Backbone interact. energy: 2.780 local terms energy: -74.611420 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -143.918350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.918350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.051311 (E_RNA) where: Base-Base interactions energy: -82.858 where: short stacking energy: -38.562 Base-Backbone interact. energy: 0.216 local terms energy: -61.409618 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -146.602223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.602223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.644956 (E_RNA) where: Base-Base interactions energy: -86.229 where: short stacking energy: -44.563 Base-Backbone interact. energy: -0.704 local terms energy: -59.712668 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -146.771083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.771083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.999463 (E_RNA) where: Base-Base interactions energy: -91.907 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.285 local terms energy: -54.808238 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -139.460855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.460855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.638154 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.007 local terms energy: -56.832389 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -241.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.518594 (E_RNA) where: Base-Base interactions energy: -166.354 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.509 local terms energy: -74.655561 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -215.141945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.141945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.479110 (E_RNA) where: Base-Base interactions energy: -133.606 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.289 local terms energy: -81.584635 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -216.714426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.714426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.727308 (E_RNA) where: Base-Base interactions energy: -142.968 where: short stacking energy: -51.946 Base-Backbone interact. energy: -0.122 local terms energy: -73.637434 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -206.041238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.041238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.174772 (E_RNA) where: Base-Base interactions energy: -135.014 where: short stacking energy: -56.697 Base-Backbone interact. energy: -1.863 local terms energy: -69.297328 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -201.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.431732 (E_RNA) where: Base-Base interactions energy: -127.939 where: short stacking energy: -45.669 Base-Backbone interact. energy: 0.169 local terms energy: -73.661095 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -172.057271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.057271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.079790 (E_RNA) where: Base-Base interactions energy: -112.741 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.429 local terms energy: -58.910549 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -142.159815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.159815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.162500 (E_RNA) where: Base-Base interactions energy: -77.397 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.849 local terms energy: -63.916178 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -143.012617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.012617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.025177 (E_RNA) where: Base-Base interactions energy: -88.613 where: short stacking energy: -33.755 Base-Backbone interact. energy: -0.314 local terms energy: -54.097968 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -146.800235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.800235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.898405 (E_RNA) where: Base-Base interactions energy: -80.436 where: short stacking energy: -47.517 Base-Backbone interact. energy: -0.022 local terms energy: -66.439847 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -148.043543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.043543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.081677 (E_RNA) where: Base-Base interactions energy: -84.801 where: short stacking energy: -42.045 Base-Backbone interact. energy: 0.949 local terms energy: -64.229643 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -234.461633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.461633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.511123 (E_RNA) where: Base-Base interactions energy: -152.110 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.002 local terms energy: -82.399482 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -210.932646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981803 (E_RNA) where: Base-Base interactions energy: -134.234 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.150 local terms energy: -76.597952 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -231.957572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.957572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028326 (E_RNA) where: Base-Base interactions energy: -153.275 where: short stacking energy: -66.106 Base-Backbone interact. energy: -0.773 local terms energy: -77.980339 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -196.086390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.086390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.214964 (E_RNA) where: Base-Base interactions energy: -127.234 where: short stacking energy: -54.643 Base-Backbone interact. energy: -0.080 local terms energy: -68.901046 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -186.557422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.557422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.614852 (E_RNA) where: Base-Base interactions energy: -130.193 where: short stacking energy: -50.427 Base-Backbone interact. energy: -0.015 local terms energy: -56.406833 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -188.900708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.900708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.920641 (E_RNA) where: Base-Base interactions energy: -120.998 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.023 local terms energy: -67.899939 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -145.344430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.344430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.418725 (E_RNA) where: Base-Base interactions energy: -83.233 where: short stacking energy: -44.341 Base-Backbone interact. energy: -0.142 local terms energy: -62.044041 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -135.548872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.548872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.610331 (E_RNA) where: Base-Base interactions energy: -77.214 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.014 local terms energy: -58.381869 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -135.423560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.423560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.446322 (E_RNA) where: Base-Base interactions energy: -80.091 where: short stacking energy: -35.186 Base-Backbone interact. energy: -0.694 local terms energy: -54.661240 where: bonds (distance) C4'-P energy: -7.753 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -138.841514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.841514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.856794 (E_RNA) where: Base-Base interactions energy: -80.764 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.027 local terms energy: -58.065741 where: bonds (distance) C4'-P energy: -8.016 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -229.935151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.014333 (E_RNA) where: Base-Base interactions energy: -155.265 where: short stacking energy: -64.332 Base-Backbone interact. energy: 1.231 local terms energy: -75.980448 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -225.614867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.642888 (E_RNA) where: Base-Base interactions energy: -156.850 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.680 local terms energy: -68.112940 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -213.036811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.262748 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.101 local terms energy: -70.593355 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -216.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.268902 (E_RNA) where: Base-Base interactions energy: -146.428 where: short stacking energy: -50.042 Base-Backbone interact. energy: 0.129 local terms energy: -69.969810 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -196.867351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.867351 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -59.795 Base-Backbone interact. energy: 1.269 local terms energy: -72.200875 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -142.764923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.764923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.869372 (E_RNA) where: Base-Base interactions energy: -81.358 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.123 local terms energy: -61.388840 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -151.668794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.668794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.020347 (E_RNA) where: Base-Base interactions energy: -87.265 where: short stacking energy: -40.194 Base-Backbone interact. energy: -0.298 local terms energy: -64.457512 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -137.352358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.352358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.451622 (E_RNA) where: Base-Base interactions energy: -75.136 where: short stacking energy: -33.175 Base-Backbone interact. energy: 1.363 local terms energy: -63.679055 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -136.077056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.077056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.257199 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -35.663 Base-Backbone interact. energy: 4.270 local terms energy: -54.710237 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -8.800 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -104.345064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.345064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.092725 (E_RNA) where: Base-Base interactions energy: -58.386 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.574 local terms energy: -46.132917 where: bonds (distance) C4'-P energy: -7.742 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -229.657185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.657185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.797403 (E_RNA) where: Base-Base interactions energy: -151.554 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.365 local terms energy: -77.877726 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -223.746733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.746733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.824246 (E_RNA) where: Base-Base interactions energy: -155.866 where: short stacking energy: -62.506 Base-Backbone interact. energy: 0.782 local terms energy: -68.740793 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -217.041155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.041155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.041155 (E_RNA) where: Base-Base interactions energy: -139.969 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.055 local terms energy: -77.016893 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.050000 Total energy: -210.158045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.193521 (E_RNA) where: Base-Base interactions energy: -136.338 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.160 local terms energy: -73.695392 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -207.359431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.359431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.619636 (E_RNA) where: Base-Base interactions energy: -136.044 where: short stacking energy: -43.810 Base-Backbone interact. energy: -0.025 local terms energy: -71.551000 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -164.477169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.477169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.495725 (E_RNA) where: Base-Base interactions energy: -106.719 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.146 local terms energy: -57.630771 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -149.938282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.938282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.118134 (E_RNA) where: Base-Base interactions energy: -80.611 where: short stacking energy: -38.641 Base-Backbone interact. energy: -0.046 local terms energy: -69.461608 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -151.868290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.868290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.048125 (E_RNA) where: Base-Base interactions energy: -94.641 where: short stacking energy: -36.724 Base-Backbone interact. energy: -0.123 local terms energy: -57.284339 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -104.518644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.365565 (E_RNA) where: Base-Base interactions energy: -55.442 where: short stacking energy: -35.457 Base-Backbone interact. energy: -0.046 local terms energy: -49.877131 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -132.010995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.010995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.311616 (E_RNA) where: Base-Base interactions energy: -75.380 where: short stacking energy: -34.845 Base-Backbone interact. energy: -0.267 local terms energy: -56.665344 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -231.582589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.582589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.582589 (E_RNA) where: Base-Base interactions energy: -158.444 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.251 local terms energy: -72.887041 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -224.781782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.964429 (E_RNA) where: Base-Base interactions energy: -150.109 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.004 local terms energy: -74.851843 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -205.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.605768 (E_RNA) where: Base-Base interactions energy: -143.090 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.011 local terms energy: -62.504752 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -221.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.072739 (E_RNA) where: Base-Base interactions energy: -150.892 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.089 local terms energy: -71.091434 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -220.723779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.723779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.888248 (E_RNA) where: Base-Base interactions energy: -159.005 where: short stacking energy: -60.605 Base-Backbone interact. energy: 2.455 local terms energy: -64.337719 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -146.094287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.094287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.132044 (E_RNA) where: Base-Base interactions energy: -88.399 where: short stacking energy: -43.667 Base-Backbone interact. energy: 1.246 local terms energy: -58.979618 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -160.201899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.201899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.527455 (E_RNA) where: Base-Base interactions energy: -100.327 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.215 local terms energy: -59.985417 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -145.216734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.216734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.220163 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.054 local terms energy: -55.579159 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -148.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.492274 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -37.217 Base-Backbone interact. energy: -0.668 local terms energy: -58.755000 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -140.435204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.435204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.530267 (E_RNA) where: Base-Base interactions energy: -81.394 where: short stacking energy: -37.960 Base-Backbone interact. energy: 2.061 local terms energy: -61.197286 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/3-UTR_chunk-cfbd8ce7_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -225.065781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.065781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.422744 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.007 local terms energy: -67.569728 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -9.987 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -219.609545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.609545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.873909 (E_RNA) where: Base-Base interactions energy: -141.821 where: short stacking energy: -54.562 Base-Backbone interact. energy: -0.735 local terms energy: -77.318288 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -225.134751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.134751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.148873 (E_RNA) where: Base-Base interactions energy: -145.897 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.107 local terms energy: -79.144264 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -198.867474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.867474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.141755 (E_RNA) where: Base-Base interactions energy: -125.781 where: short stacking energy: -54.388 Base-Backbone interact. energy: 0.288 local terms energy: -73.648779 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -206.535321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.776647 (E_RNA) where: Base-Base interactions energy: -128.230 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.079 local terms energy: -78.468146 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -158.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.645922 (E_RNA) where: Base-Base interactions energy: -89.726 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.101 local terms energy: -69.818960 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -153.788952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.788952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.849816 (E_RNA) where: Base-Base interactions energy: -90.874 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.107 local terms energy: -62.868351 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -146.903305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.903305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.983825 (E_RNA) where: Base-Base interactions energy: -95.023 where: short stacking energy: -39.122 Base-Backbone interact. energy: 0.107 local terms energy: -52.067995 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -151.123560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.123560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.127061 (E_RNA) where: Base-Base interactions energy: -94.723 where: short stacking energy: -42.032 Base-Backbone interact. energy: -0.129 local terms energy: -56.274975 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -129.917483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.917483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.945589 (E_RNA) where: Base-Base interactions energy: -74.701 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.016 local terms energy: -55.227943 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -236.870320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.870320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.926970 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.204 local terms energy: -84.405909 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -221.804838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.822256 (E_RNA) where: Base-Base interactions energy: -142.393 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.107 local terms energy: -79.322983 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -206.735650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.735650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.974650 (E_RNA) where: Base-Base interactions energy: -137.407 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.059 local terms energy: -69.508324 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -213.620757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.620757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.728725 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -59.127 Base-Backbone interact. energy: -0.736 local terms energy: -71.785038 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -212.439773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.439773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.499646 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.001 local terms energy: -66.891634 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -8.344 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -177.345234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.345234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.405417 (E_RNA) where: Base-Base interactions energy: -109.988 where: short stacking energy: -41.903 Base-Backbone interact. energy: -1.097 local terms energy: -66.321085 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -149.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.162035 (E_RNA) where: Base-Base interactions energy: -87.504 where: short stacking energy: -38.874 Base-Backbone interact. energy: -0.104 local terms energy: -61.554146 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -136.650133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.650133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.814997 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -46.536 Base-Backbone interact. energy: 0.471 local terms energy: -55.989693 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 1.165 (S_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: 501 Temperature: 1.300000 Total energy: -138.841663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.841663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.800887 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.047 local terms energy: -46.498614 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -139.000597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.000597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.445326 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -33.579 Base-Backbone interact. energy: 1.295 local terms energy: -62.881048 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15768137 moves confirmed later: 18569129 all moves confirmed: 34337266 percent of confirmed moves: 4.292158 current total energy: -185.173526 recalc. total energy: -185.173526 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16439536 moves confirmed later: 19414798 all moves confirmed: 35854334 percent of confirmed moves: 4.481792 current total energy: -205.039176 recalc. total energy: -205.039176 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15886699 moves confirmed later: 18707698 all moves confirmed: 34594397 percent of confirmed moves: 4.324300 current total energy: -172.709459 recalc. total energy: -172.709459 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18035144 moves confirmed later: 21548774 all moves confirmed: 39583918 percent of confirmed moves: 4.947990 current total energy: -165.853684 recalc. total energy: -165.853684 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16449586 moves confirmed later: 19451664 all moves confirmed: 35901250 percent of confirmed moves: 4.487656 current total energy: -119.722454 recalc. total energy: -119.722454 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16788125 moves confirmed later: 19879005 all moves confirmed: 36667130 percent of confirmed moves: 4.583391 current total energy: -120.979799 recalc. total energy: -120.979799 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16158672 moves confirmed later: 19063223 all moves confirmed: 35221895 percent of confirmed moves: 4.402737 current total energy: -120.603688 recalc. total energy: -120.603688 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14340586 moves confirmed later: 16638100 all moves confirmed: 30978686 percent of confirmed moves: 3.872336 current total energy: -98.288625 recalc. total energy: -98.288625 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15187036 moves confirmed later: 17770795 all moves confirmed: 32957831 percent of confirmed moves: 4.119729 current total energy: -94.950901 recalc. total energy: -94.950901 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17671302 moves confirmed later: 21081961 all moves confirmed: 38753263 percent of confirmed moves: 4.844158 current total energy: -106.856601 recalc. total energy: -106.856601 Time of doing 8000000 iterations: 2448.920 seconds