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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_160-02d5335f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_160-02d5335f/inputs/seq.fa: 2 curr_seq: _AUUAGCUGGAUGUGGUGGUGC_ curr_seq: _GCACCACCACAUCCAGCUAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUUAGCUGGAUGUGGUGGUGC chainId: B, chainSeq: GCACCACCACAUCCAGCUAAU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.012066 (E_RNA) where: Base-Base interactions energy: 0.607 where: short stacking energy: 0.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -382.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.583225 (E_RNA) where: Base-Base interactions energy: -289.968 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.248 local terms energy: -108.889158 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 13.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -364.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.281003 (E_RNA) where: Base-Base interactions energy: -261.849 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.084 local terms energy: -115.347935 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 12.550 (S_DIST_RNA) chem. 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: -335.401926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.401926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.107190 (E_RNA) where: Base-Base interactions energy: -236.068 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.313 local terms energy: -111.388253 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 11.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -342.513351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.513351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.394023 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.128 local terms energy: -100.508184 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 8.881 (S_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: -332.527457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.527457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.469732 (E_RNA) where: Base-Base interactions energy: -233.827 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.119 local terms energy: -119.951323 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 20.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -353.235646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.715406 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.132 local terms energy: -102.058743 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -258.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.603029 (E_RNA) where: Base-Base interactions energy: -189.072 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.223 local terms energy: -91.189692 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 21.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -252.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.922038 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.489 local terms energy: -90.035472 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 17.938 (S_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: -266.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.522526 (E_RNA) where: Base-Base interactions energy: -182.844 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.254 local terms energy: -99.425253 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 16.369 (S_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: -315.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043631 (E_RNA) where: Base-Base interactions energy: -233.830 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.818 local terms energy: -89.395463 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -413.733566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.733566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.002067 (E_RNA) where: Base-Base interactions energy: -310.765 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.317 local terms energy: -108.920149 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. 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: -368.452100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.262261 (E_RNA) where: Base-Base interactions energy: -257.168 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.223 local terms energy: -121.130403 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.803805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.803805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.715512 (E_RNA) where: Base-Base interactions energy: -281.584 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.158 local terms energy: -116.972894 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 15.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -359.795342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.795342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.558922 (E_RNA) where: Base-Base interactions energy: -256.935 where: short stacking energy: -101.778 Base-Backbone interact. energy: -0.505 local terms energy: -115.119263 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. 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: -344.986312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.986312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.309070 (E_RNA) where: Base-Base interactions energy: -263.061 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.174 local terms energy: -89.073431 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -338.462820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.462820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.436925 (E_RNA) where: Base-Base interactions energy: -258.039 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.380 local terms energy: -94.017523 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. 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: -447.239078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.239078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.714517 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.188 local terms energy: -112.025217 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -396.446237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.446237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.416957 (E_RNA) where: Base-Base interactions energy: -286.047 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.134 local terms energy: -116.558045 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -340.974503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.974503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.475820 (E_RNA) where: Base-Base interactions energy: -245.457 where: short stacking energy: -80.455 Base-Backbone interact. energy: 0.110 local terms energy: -103.228913 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -370.831429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.831429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.715237 (E_RNA) where: Base-Base interactions energy: -277.231 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.278 local terms energy: -102.206990 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -436.552273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.552273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.604185 (E_RNA) where: Base-Base interactions energy: -322.142 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.152 local terms energy: -118.310511 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029983 (E_RNA) where: Base-Base interactions energy: -293.219 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.418 local terms energy: -101.841964 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -389.311591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.311591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262290 (E_RNA) where: Base-Base interactions energy: -289.406 where: short stacking energy: -103.717 Base-Backbone interact. energy: -1.412 local terms energy: -110.444806 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 11.951 (S_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: -394.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.365130 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.622 local terms energy: -113.834949 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 10.297 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -353.679820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.678377 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -102.036 Base-Backbone interact. energy: 0.587 local terms energy: -105.111695 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 11.999 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -354.314282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331806 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.121 local terms energy: -111.343445 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -452.380929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.380929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.459819 (E_RNA) where: Base-Base interactions energy: -347.878 where: short stacking energy: -126.647 Base-Backbone interact. energy: -0.680 local terms energy: -108.173586 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -472.875263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.875263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.715285 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -130.372 Base-Backbone interact. energy: 0.757 local terms energy: -115.312470 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -409.653466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.653466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.633577 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -117.105 Base-Backbone interact. energy: -1.119 local terms energy: -108.575029 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 12.980 (S_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: 4 Temperature: 1.350000 Total energy: -349.124687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.124687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.781159 (E_RNA) where: Base-Base interactions energy: -260.348 where: short stacking energy: -88.683 Base-Backbone interact. energy: 0.456 local terms energy: -101.853602 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 11.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -455.515699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.515699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.275460 (E_RNA) where: Base-Base interactions energy: -340.786 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.003 local terms energy: -124.486439 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. 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: -407.431384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.431384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.301217 (E_RNA) where: Base-Base interactions energy: -301.204 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.300 local terms energy: -118.796868 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.377833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688410 (E_RNA) where: Base-Base interactions energy: -265.919 where: short stacking energy: -79.974 Base-Backbone interact. energy: 1.405 local terms energy: -119.174563 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -399.816311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.610760 (E_RNA) where: Base-Base interactions energy: -293.346 where: short stacking energy: -108.085 Base-Backbone interact. energy: -0.526 local terms energy: -112.739389 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. 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: -373.391028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.521612 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -102.112 Base-Backbone interact. energy: 2.027 local terms energy: -121.324177 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -477.247528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365537 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.295 local terms energy: -125.688945 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 2.118 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -388.861913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.861913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.211960 (E_RNA) where: Base-Base interactions energy: -278.256 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.712 local terms energy: -120.113643 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -475.245577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.245577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.491378 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.345 local terms energy: -133.902269 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 3.246 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -432.145294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.145294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.845203 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.316 local terms energy: -91.595669 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 4.700 (S_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: 5 Temperature: 1.350000 Total energy: -371.954199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.954199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.123380 (E_RNA) where: Base-Base interactions energy: -282.323 where: short stacking energy: -111.199 Base-Backbone interact. energy: 0.542 local terms energy: -101.964532 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 11.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -452.153888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.153888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.431924 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -115.670 Base-Backbone interact. energy: -0.125 local terms energy: -114.165779 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 5.278 (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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -443.986570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.986570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.498302 (E_RNA) where: Base-Base interactions energy: -326.433 where: short stacking energy: -119.881 Base-Backbone interact. energy: -0.788 local terms energy: -123.277762 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -428.451628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.451628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530287 (E_RNA) where: Base-Base interactions energy: -317.606 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.953 local terms energy: -121.401735 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -415.464026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.464026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.952145 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -101.375 Base-Backbone interact. energy: 1.536 local terms energy: -115.475112 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -487.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787116 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.694 local terms energy: -122.057067 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -370.028970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.028970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.945254 (E_RNA) where: Base-Base interactions energy: -269.863 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.252 local terms energy: -109.829793 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 9.916 (S_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: -485.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306258 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.002 local terms energy: -132.120950 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 2.347 (S_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: -380.524385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.524385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789752 (E_RNA) where: Base-Base interactions energy: -294.228 where: short stacking energy: -105.418 Base-Backbone interact. energy: 2.457 local terms energy: -98.018721 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 9.265 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -448.056096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.056096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.393110 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.368 local terms energy: -115.178668 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 3.337 (S_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: 6 Temperature: 1.350000 Total energy: -393.456833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.561776 (E_RNA) where: Base-Base interactions energy: -303.239 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.373 local terms energy: -95.949276 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 6.105 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -478.978609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.978609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401896 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.218 local terms energy: -134.629690 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -449.196788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.196788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.248465 (E_RNA) where: Base-Base interactions energy: -328.483 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.752 local terms energy: -132.014065 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 12.052 (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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -411.563023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.563023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.316600 (E_RNA) where: Base-Base interactions energy: -307.871 where: short stacking energy: -100.169 Base-Backbone interact. energy: -1.187 local terms energy: -109.589937 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -503.498387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958124 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -130.465 Base-Backbone interact. energy: 0.292 local terms energy: -127.913260 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -408.635792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.635792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.296434 (E_RNA) where: Base-Base interactions energy: -289.288 where: short stacking energy: -102.918 Base-Backbone interact. energy: 2.306 local terms energy: -126.314025 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 4.661 (S_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: -487.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625414 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.051 local terms energy: -122.501088 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 1.101 (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: 7 Temperature: 1.200000 Total energy: -349.253059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.253059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217260 (E_RNA) where: Base-Base interactions energy: -261.744 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.372 local terms energy: -101.101254 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 13.964 (S_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: 7 Temperature: 1.250000 Total energy: -455.742385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.742385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279110 (E_RNA) where: Base-Base interactions energy: -343.389 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.880 local terms energy: -121.009827 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 9.537 (S_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: 7 Temperature: 1.300000 Total energy: -347.981563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.696572 (E_RNA) where: Base-Base interactions energy: -247.003 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.374 local terms energy: -113.319772 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 12.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -373.341854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.828340 (E_RNA) where: Base-Base interactions energy: -280.142 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.692 local terms energy: -102.994392 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 10.486 (S_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: 8 Temperature: 0.900000 Total energy: -482.069147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.016117 (E_RNA) where: Base-Base interactions energy: -348.520 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.195 local terms energy: -139.300577 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -479.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218198 (E_RNA) where: Base-Base interactions energy: -353.703 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.535 local terms energy: -131.979794 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 6.743 (S_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: 8 Temperature: 1.000000 Total energy: -500.170741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.170741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.417833 (E_RNA) where: Base-Base interactions energy: -361.765 where: short stacking energy: -125.590 Base-Backbone interact. energy: -1.093 local terms energy: -139.598382 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -388.649838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.346770 (E_RNA) where: Base-Base interactions energy: -289.731 where: short stacking energy: -106.098 Base-Backbone interact. energy: 0.081 local terms energy: -109.499818 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -501.948913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747833 (E_RNA) where: Base-Base interactions energy: -365.659 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.258 local terms energy: -142.364696 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -387.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.754072 (E_RNA) where: Base-Base interactions energy: -292.436 where: short stacking energy: -106.698 Base-Backbone interact. energy: -1.124 local terms energy: -108.194225 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 13.831 (S_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: 8 Temperature: 1.200000 Total energy: -466.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.139875 (E_RNA) where: Base-Base interactions energy: -346.240 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.618 local terms energy: -121.281326 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. 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: -381.441614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.441614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.357872 (E_RNA) where: Base-Base interactions energy: -287.961 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.925 local terms energy: -103.995670 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -363.105868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.105868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.156109 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.340 local terms energy: -107.867989 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -370.530143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.530143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.780283 (E_RNA) where: Base-Base interactions energy: -289.660 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.599 local terms energy: -90.521917 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 10.250 (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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -492.187292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.187292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.338445 (E_RNA) where: Base-Base interactions energy: -364.416 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.210 local terms energy: -135.712488 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 8.151 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -506.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.106745 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.310 local terms energy: -128.902051 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -486.834229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.834229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.570544 (E_RNA) where: Base-Base interactions energy: -357.524 where: short stacking energy: -128.669 Base-Backbone interact. energy: 1.333 local terms energy: -136.380111 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 5.736 (S_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: -506.726323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224872 (E_RNA) where: Base-Base interactions energy: -365.181 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.006 local terms energy: -147.422851 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -386.634168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252408 (E_RNA) where: Base-Base interactions energy: -291.599 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.340 local terms energy: -101.432846 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -494.005799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.005799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.083523 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.981 local terms energy: -118.509115 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 4.078 (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: 9 Temperature: 1.200000 Total energy: -362.562832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.562832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.743378 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.333 local terms energy: -118.121515 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 14.181 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -385.761451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.761451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.305443 (E_RNA) where: Base-Base interactions energy: -305.002 where: short stacking energy: -114.117 Base-Backbone interact. energy: 1.833 local terms energy: -93.403179 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -355.139282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.139282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573036 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -93.180 Base-Backbone interact. energy: -0.877 local terms energy: -102.152514 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 16.434 (S_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: 9 Temperature: 1.350000 Total energy: -405.177342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.177342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.629919 (E_RNA) where: Base-Base interactions energy: -310.120 where: short stacking energy: -111.414 Base-Backbone interact. energy: 1.312 local terms energy: -106.821969 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 10.453 (S_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: 10 Temperature: 0.900000 Total energy: -516.423702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.254976 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.289 local terms energy: -131.319107 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -486.553198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.553198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.273429 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.344 local terms energy: -137.007191 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -508.228132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057637 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.012 local terms energy: -137.220352 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 6.830 (S_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: 10 Temperature: 1.050000 Total energy: -488.152648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.152648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595632 (E_RNA) where: Base-Base interactions energy: -369.004 where: short stacking energy: -138.264 Base-Backbone interact. energy: 0.493 local terms energy: -125.084735 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 5.443 (S_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: 10 Temperature: 1.100000 Total energy: -496.310911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.752974 (E_RNA) where: Base-Base interactions energy: -358.144 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.703 local terms energy: -138.906774 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -380.224711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.224711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.183716 (E_RNA) where: Base-Base interactions energy: -277.631 where: short stacking energy: -115.066 Base-Backbone interact. energy: -1.654 local terms energy: -115.898452 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 14.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -499.267675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.267675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235210 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.011 local terms energy: -127.683429 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -367.520264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.520264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.419408 (E_RNA) where: Base-Base interactions energy: -268.106 where: short stacking energy: -99.390 Base-Backbone interact. energy: 0.329 local terms energy: -111.641888 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 11.899 (S_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: 10 Temperature: 1.300000 Total energy: -422.797706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.797706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.025947 (E_RNA) where: Base-Base interactions energy: -315.307 where: short stacking energy: -116.667 Base-Backbone interact. energy: 3.614 local terms energy: -119.333543 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 8.228 (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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -293.712429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.191069 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -87.564 Base-Backbone interact. energy: -1.650 local terms energy: -103.346091 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 18.479 (S_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: 11 Temperature: 0.900000 Total energy: -523.348002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999757 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -133.376 Base-Backbone interact. energy: -0.274 local terms energy: -136.796085 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -36.030 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.444117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.310716 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -142.046 Base-Backbone interact. energy: 0.796 local terms energy: -145.510507 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. 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: -484.092976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.092976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.700016 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.384 local terms energy: -136.633848 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -506.422015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305985 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -134.334 Base-Backbone interact. energy: 0.025 local terms energy: -132.470236 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -476.425411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.425411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375792 (E_RNA) where: Base-Base interactions energy: -356.026 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.324 local terms energy: -128.025704 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 7.950 (S_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: 11 Temperature: 1.150000 Total energy: -540.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916996 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.056 local terms energy: -126.085103 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -42.606 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: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -418.965873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.965873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.185270 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.303 local terms energy: -119.124143 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 10.219 (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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -458.849977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.979844 (E_RNA) where: Base-Base interactions energy: -329.056 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.182 local terms energy: -134.741840 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 5.130 (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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -355.868824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.137066 (E_RNA) where: Base-Base interactions energy: -264.542 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.440 local terms energy: -97.154692 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 6.268 (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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -334.001310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.794952 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.057 local terms energy: -102.568264 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 19.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -525.228109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.228109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877514 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -131.687 Base-Backbone interact. energy: -0.352 local terms energy: -142.371568 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -525.801792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.856707 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -148.151 Base-Backbone interact. energy: 0.054 local terms energy: -153.610250 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 4.055 (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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -502.523082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.354300 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.783 local terms energy: -133.269204 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. 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: -472.464732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455202 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -141.913 Base-Backbone interact. energy: 1.368 local terms energy: -120.958469 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 12.990 (S_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: 12 Temperature: 1.100000 Total energy: -549.198026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382990 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.002 local terms energy: -140.125707 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -478.888283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.888283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.548590 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -124.871 Base-Backbone interact. energy: 0.125 local terms energy: -124.566849 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 5.660 (S_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: 12 Temperature: 1.200000 Total energy: -483.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.964724 (E_RNA) where: Base-Base interactions energy: -351.265 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.267 local terms energy: -137.432795 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -431.879543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.879543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.424499 (E_RNA) where: Base-Base interactions energy: -315.408 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.042 local terms energy: -128.008652 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -340.682597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.682597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073067 (E_RNA) where: Base-Base interactions energy: -258.369 where: short stacking energy: -94.012 Base-Backbone interact. energy: 0.208 local terms energy: -98.912969 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 16.390 (S_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: 12 Temperature: 1.350000 Total energy: -321.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.908194 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.171 local terms energy: -98.976806 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 11.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -525.222802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.222802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752715 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.057 local terms energy: -136.045411 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -37.099 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -521.916419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883997 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -144.240 Base-Backbone interact. energy: 0.857 local terms energy: -146.149208 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -507.132680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.132680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.403798 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.008 local terms energy: -138.486640 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -589.700208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798317 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -163.704 Base-Backbone interact. energy: -1.162 local terms energy: -155.848667 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.244367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.244367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.041337 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.101 local terms energy: -120.274704 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -485.421721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857270 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.232 local terms energy: -129.043340 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -477.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608732 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.840 local terms energy: -128.451813 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -431.232017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.232017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.465754 (E_RNA) where: Base-Base interactions energy: -325.182 where: short stacking energy: -128.909 Base-Backbone interact. energy: 0.406 local terms energy: -117.689868 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -342.864430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.864430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.266438 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.409 local terms energy: -75.734674 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -399.127835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.127835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.141728 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -107.473 Base-Backbone interact. energy: 3.278 local terms energy: -100.302400 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -526.501370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.838124 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.066 local terms energy: -144.090934 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -512.242260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.242260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.913472 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.171 local terms energy: -134.362944 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -583.386877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.720475 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.281 local terms energy: -145.916198 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -500.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.372198 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -133.028 Base-Backbone interact. energy: -0.412 local terms energy: -126.055362 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -493.847110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.847110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.292470 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.124 local terms energy: -131.833078 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -457.902773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.902773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655064 (E_RNA) where: Base-Base interactions energy: -344.359 where: short stacking energy: -123.133 Base-Backbone interact. energy: 0.289 local terms energy: -125.585050 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 11.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -439.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.499131 (E_RNA) where: Base-Base interactions energy: -334.285 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.106 local terms energy: -116.171016 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -467.459131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.935767 (E_RNA) where: Base-Base interactions energy: -341.579 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.094 local terms energy: -131.262618 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -413.457995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.209755 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -113.971 Base-Backbone interact. energy: 0.125 local terms energy: -107.131940 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 5.752 (S_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: 14 Temperature: 1.350000 Total energy: -364.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.546850 (E_RNA) where: Base-Base interactions energy: -282.348 where: short stacking energy: -111.179 Base-Backbone interact. energy: -0.537 local terms energy: -96.661305 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 15.210 (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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -524.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438378 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.106 local terms energy: -136.233657 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -588.864883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136134 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.004 local terms energy: -146.700244 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -516.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816406 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.100 local terms energy: -141.760313 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -501.802497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.802497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405564 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -144.648 Base-Backbone interact. energy: -1.103 local terms energy: -137.893392 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 8.603 (S_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: 15 Temperature: 1.100000 Total energy: -501.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000307 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -136.825 Base-Backbone interact. energy: 0.076 local terms energy: -131.258388 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -454.441707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.441707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.204975 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -122.987 Base-Backbone interact. energy: 0.824 local terms energy: -122.373529 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -474.604601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.604601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.866827 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.084 local terms energy: -118.188986 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -478.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.721405 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -134.183 Base-Backbone interact. energy: 1.952 local terms energy: -126.882906 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 3.222 (S_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: 15 Temperature: 1.300000 Total energy: -432.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.834742 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -119.179 Base-Backbone interact. energy: 0.325 local terms energy: -122.266968 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 4.843 (S_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: 15 Temperature: 1.350000 Total energy: -459.408520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.408520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.547101 (E_RNA) where: Base-Base interactions energy: -338.965 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.081 local terms energy: -127.500611 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 7.139 (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: 16 Temperature: 0.900000 Total energy: -607.990668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.990668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452547 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.045 local terms energy: -160.760505 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -533.841450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535927 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.122 local terms energy: -141.520995 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -513.997989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748146 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.078 local terms energy: -141.551192 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -492.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255541 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -135.015 Base-Backbone interact. energy: 0.315 local terms energy: -123.901802 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -504.195268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.195268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385110 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.531 local terms energy: -127.993741 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 2.190 (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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -467.367679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.367679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.529661 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -132.627 Base-Backbone interact. energy: -1.299 local terms energy: -133.936932 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -473.117554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.117554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653337 (E_RNA) where: Base-Base interactions energy: -350.856 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.073 local terms energy: -128.723975 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -459.739416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.739416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.813791 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -126.575 Base-Backbone interact. energy: 0.418 local terms energy: -133.716839 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -494.782221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.782221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563202 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.087 local terms energy: -128.030981 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -419.613018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224861 (E_RNA) where: Base-Base interactions energy: -306.198 where: short stacking energy: -106.068 Base-Backbone interact. energy: -0.503 local terms energy: -117.523884 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -601.565725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885817 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.001 local terms energy: -153.657747 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.450 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.566350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.094669 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.613 local terms energy: -149.221744 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -522.695652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.405835 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.385 local terms energy: -149.139169 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 4.710 (S_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: 17 Temperature: 1.050000 Total energy: -516.067446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.067446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729112 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -142.801 Base-Backbone interact. energy: 0.105 local terms energy: -129.028705 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 1.662 (S_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: 17 Temperature: 1.100000 Total energy: -487.840434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.617037 (E_RNA) where: Base-Base interactions energy: -362.038 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.318 local terms energy: -135.260947 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 9.777 (S_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: 17 Temperature: 1.150000 Total energy: -501.837708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590509 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.157 local terms energy: -120.489645 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 1.753 (S_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: 17 Temperature: 1.200000 Total energy: -488.307509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693398 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.900 local terms energy: -132.930209 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -534.545010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354132 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.438 local terms energy: -128.420405 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -459.670934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.670934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933494 (E_RNA) where: Base-Base interactions energy: -343.492 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.317 local terms energy: -120.725431 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -406.835075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.835075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.209212 (E_RNA) where: Base-Base interactions energy: -310.057 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.632 local terms energy: -100.520076 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -1.732 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -613.840172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267857 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.003 local terms energy: -160.736926 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.226 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.525873 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.722 local terms energy: -139.099054 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -520.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.425603 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.414 local terms energy: -134.705946 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -499.494994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.494994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.047027 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -135.369 Base-Backbone interact. energy: -1.195 local terms energy: -137.629707 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -499.565444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547714 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -141.532 Base-Backbone interact. energy: 0.646 local terms energy: -130.740521 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 3.982 (S_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: -477.481039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.311475 (E_RNA) where: Base-Base interactions energy: -349.489 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.753 local terms energy: -135.068714 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -552.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798493 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.092 local terms energy: -128.370234 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -512.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.372913 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.573 local terms energy: -139.508378 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 2.927 (S_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: -464.813138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.813138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.076627 (E_RNA) where: Base-Base interactions energy: -348.301 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.428 local terms energy: -119.347285 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 3.263 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -478.835581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.835581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.717766 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.030 local terms energy: -117.857661 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. 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: -607.789965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218195 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.002 local terms energy: -165.815715 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -51.101 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: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -528.264691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.264691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.632461 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.018 local terms energy: -139.753236 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 1.368 (S_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: -530.760103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538483 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.252 local terms energy: -153.022275 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -515.127176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088937 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -142.342 Base-Backbone interact. energy: 0.030 local terms energy: -129.773332 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -527.571184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392234 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.188 local terms energy: -126.393411 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -570.598725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046342 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.004 local terms energy: -147.450959 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.019327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.019327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.845162 (E_RNA) where: Base-Base interactions energy: -345.916 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.222 local terms energy: -132.707397 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -495.084447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721635 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -142.738 Base-Backbone interact. energy: -1.484 local terms energy: -129.951228 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 6.637 (S_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: 19 Temperature: 1.300000 Total energy: -408.082108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.082108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.148025 (E_RNA) where: Base-Base interactions energy: -297.327 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.588 local terms energy: -121.233519 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 11.066 (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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -496.812405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163212 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -135.157 Base-Backbone interact. energy: 1.109 local terms energy: -128.720626 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -617.552725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.552725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.856351 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.062 local terms energy: -172.599248 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -531.232930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.232930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914575 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.518 local terms energy: -133.507135 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -528.299199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771400 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.183 local terms energy: -150.152331 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.676081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.394107 (E_RNA) where: Base-Base interactions energy: -380.338 where: short stacking energy: -147.168 Base-Backbone interact. energy: 0.469 local terms energy: -135.524810 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -580.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005272 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.044 local terms energy: -151.664946 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.212 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -525.120353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.120353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812285 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.074 local terms energy: -129.378328 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -497.815034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.815034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.373726 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.945 local terms energy: -137.235504 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -472.970537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.970537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.231487 (E_RNA) where: Base-Base interactions energy: -350.383 where: short stacking energy: -135.377 Base-Backbone interact. energy: 0.665 local terms energy: -129.514025 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -476.365557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.365557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.062720 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -138.580 Base-Backbone interact. energy: -1.476 local terms energy: -123.653878 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -430.862613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.862613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.942420 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.793 local terms energy: -94.467924 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -607.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.950185 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.023 local terms energy: -162.365437 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -537.821018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046601 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.483 local terms energy: -147.695481 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -534.952941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.952941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.169737 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -140.149 Base-Backbone interact. energy: 3.699 local terms energy: -160.862236 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -596.871432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111268 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.000 local terms energy: -156.558822 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.988940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.988940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012401 (E_RNA) where: Base-Base interactions energy: -380.916 where: short stacking energy: -148.531 Base-Backbone interact. energy: 1.043 local terms energy: -145.139175 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 6.023 (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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -515.111272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.111272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.832925 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.015 local terms energy: -124.964754 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -502.350273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.748147 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.715 local terms energy: -118.247326 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 4.398 (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: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -482.843122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.638442 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -129.291 Base-Backbone interact. energy: 0.940 local terms energy: -132.517890 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 3.795 (S_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: 21 Temperature: 1.300000 Total energy: -438.275161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.275161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.314546 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -117.638 Base-Backbone interact. energy: 0.208 local terms energy: -115.508347 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 6.039 (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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -480.649471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.886213 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -138.585 Base-Backbone interact. energy: -0.317 local terms energy: -109.071914 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -612.064843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.064843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796034 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.001 local terms energy: -168.742499 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.360 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -532.866936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448946 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -144.758 Base-Backbone interact. energy: 1.010 local terms energy: -147.768690 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 2.582 (S_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: 22 Temperature: 1.000000 Total energy: -589.839503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978839 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -144.382459 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -47.102 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -521.976136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.547083 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.078 local terms energy: -146.525125 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -504.209380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.209380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.077752 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.005 local terms energy: -139.245822 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -516.878029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.878029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296058 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.014 local terms energy: -132.956835 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -523.114585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.114585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514487 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -142.705 Base-Backbone interact. energy: 0.332 local terms energy: -136.366724 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -500.951231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.951231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.232208 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.765 local terms energy: -139.707124 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 3.281 (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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -524.746675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.918886 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.771 local terms energy: -124.565569 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -43.057 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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -510.533725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856555 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.233 local terms energy: -131.233441 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -42.577 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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -610.517468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598181 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.002 local terms energy: -166.493102 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -597.166415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473789 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.071983 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -529.694465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129924 (E_RNA) where: Base-Base interactions energy: -385.956 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.274 local terms energy: -145.900487 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -535.008657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409419 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.514 local terms energy: -138.750805 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -41.215 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -501.567474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.567474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609379 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.589 local terms energy: -131.249331 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -529.864783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.208923 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.031 local terms energy: -136.687955 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.078 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -498.242278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.242278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660044 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.180 local terms energy: -130.976330 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -517.339315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.339315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821480 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.328 local terms energy: -124.320509 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -496.331933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.331933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.885421 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.434 local terms energy: -135.237359 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 3.553 (S_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: 23 Temperature: 1.350000 Total energy: -539.008644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.274810 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.118 local terms energy: -136.337480 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.121 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -604.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820889 (E_RNA) where: Base-Base interactions energy: -449.621 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -155.199037 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.003 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: 24 Temperature: 0.950000 Total energy: -614.131159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.131159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.376414 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.563361 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -544.480609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980834 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.042 local terms energy: -136.758690 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.234 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -530.168449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.168449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519646 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.179 local terms energy: -138.455491 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -532.172044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.914801 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -147.818 Base-Backbone interact. energy: 3.645 local terms energy: -144.784453 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -507.231288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525416 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.137 local terms energy: -135.806802 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -545.734600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.255199 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -155.076 Base-Backbone interact. energy: -1.347 local terms energy: -136.048243 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -508.194916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.194916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397427 (E_RNA) where: Base-Base interactions energy: -373.009 where: short stacking energy: -141.918 Base-Backbone interact. energy: 1.416 local terms energy: -139.804386 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 3.203 (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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -555.452778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.452778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655458 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.002 local terms energy: -137.131468 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -47.481 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -484.104857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.104857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723799 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.369 local terms energy: -122.482916 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -616.849601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.849601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.200051 (E_RNA) where: Base-Base interactions energy: -453.806 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.279 local terms energy: -163.114396 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -603.270658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.407874 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.017 local terms energy: -161.131891 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -539.839248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.839248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695571 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.521 local terms energy: -140.985990 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -544.375254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946538 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -151.881 Base-Backbone interact. energy: 0.097 local terms energy: -131.830231 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -543.279575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953067 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -155.055 Base-Backbone interact. energy: 0.886 local terms energy: -138.490081 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -552.890940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319544 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.772 local terms energy: -137.226239 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -485.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662989 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.200 local terms energy: -117.332479 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 2.842 (S_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: 25 Temperature: 1.250000 Total energy: -564.958301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209084 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.333 local terms energy: -141.205606 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.813 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -504.697697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.962373 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -142.126 Base-Backbone interact. energy: 2.540 local terms energy: -133.941761 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 2.265 (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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -489.059452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238793 (E_RNA) where: Base-Base interactions energy: -366.475 where: short stacking energy: -141.198 Base-Backbone interact. energy: -1.281 local terms energy: -130.483219 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -616.825082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.825082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.049562 (E_RNA) where: Base-Base interactions energy: -452.214 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.834635 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.167 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -619.357540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.357540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.735245 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.281 local terms energy: -169.994579 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -557.702236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.702236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428100 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -154.677 Base-Backbone interact. energy: 1.117 local terms energy: -149.555604 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -41.481 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -527.161984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.351520 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -145.005 Base-Backbone interact. energy: -0.240 local terms energy: -136.884825 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 2.190 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -571.722822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361188 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -166.591 Base-Backbone interact. energy: 0.313 local terms energy: -137.409889 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -550.264193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611060 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -158.967 Base-Backbone interact. energy: 0.006 local terms energy: -136.855011 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -561.965111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118139 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.009 local terms energy: -148.204340 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.452 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -497.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761505 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.076 local terms energy: -130.722691 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 1.669 (S_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: 26 Temperature: 1.300000 Total energy: -509.933036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.933036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.743416 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -136.968 Base-Backbone interact. energy: 0.588 local terms energy: -134.297392 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.810 (S_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: 26 Temperature: 1.350000 Total energy: -488.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618862 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -138.538 Base-Backbone interact. energy: -1.118 local terms energy: -117.255102 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 3.135 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -625.184720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.184720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.462218 (E_RNA) where: Base-Base interactions energy: -461.924 where: short stacking energy: -181.708 Base-Backbone interact. energy: -0.001 local terms energy: -163.537130 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -612.705936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.705936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788538 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -167.156780 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.701 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: 27 Temperature: 1.000000 Total energy: -546.769706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.499736 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.207 local terms energy: -142.984349 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -567.015428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183785 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.349 local terms energy: -148.262999 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -45.189 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -534.293638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.593600 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.010 local terms energy: -139.361076 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -567.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503744 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.001 local terms energy: -152.897410 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.113 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -556.214254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.214254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304184 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.007 local terms energy: -143.539689 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -42.580 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -472.782183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.782183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.125978 (E_RNA) where: Base-Base interactions energy: -341.820 where: short stacking energy: -135.546 Base-Backbone interact. energy: -1.394 local terms energy: -132.911146 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 3.344 (S_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: 27 Temperature: 1.300000 Total energy: -493.566649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284992 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.040 local terms energy: -126.918585 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 1.718 (S_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: 27 Temperature: 1.350000 Total energy: -475.683147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.683147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.083509 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.034 local terms energy: -125.676749 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -617.872693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.872693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.012451 (E_RNA) where: Base-Base interactions energy: -450.053 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.003 local terms energy: -167.956486 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -606.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292843 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.002 local terms energy: -165.786691 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -588.537067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740632 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.450 local terms energy: -147.103025 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -530.774284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.774284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010784 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -147.599 Base-Backbone interact. energy: 2.486 local terms energy: -134.585502 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -572.760088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136198 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.101 local terms energy: -133.963089 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -524.785189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314946 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -141.810 Base-Backbone interact. energy: 0.970 local terms energy: -141.316481 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 2.530 (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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -551.289667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779230 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.072 local terms energy: -129.654737 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -483.844226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.844226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930384 (E_RNA) where: Base-Base interactions energy: -347.117 where: short stacking energy: -129.474 Base-Backbone interact. energy: -0.562 local terms energy: -139.251544 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 3.086 (S_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: 28 Temperature: 1.300000 Total energy: -494.063340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482650 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.751 local terms energy: -124.259440 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -493.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.758708 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.093 local terms energy: -126.400069 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -618.310199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.310199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.393327 (E_RNA) where: Base-Base interactions energy: -451.687 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.158 local terms energy: -166.548468 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.883 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: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -583.637581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811461 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.323 local terms energy: -141.980642 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -601.149936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.149936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388776 (E_RNA) where: Base-Base interactions energy: -450.308 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.007 local terms energy: -151.073852 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.396 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: 29 Temperature: 1.050000 Total energy: -606.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997484 (E_RNA) where: Base-Base interactions energy: -449.656 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.002 local terms energy: -157.339986 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -534.574253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.158422 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -148.063 Base-Backbone interact. energy: 2.658 local terms energy: -146.699463 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -555.597343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901464 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.421 local terms energy: -142.208387 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -507.874095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.205827 (E_RNA) where: Base-Base interactions energy: -379.690 where: short stacking energy: -138.957 Base-Backbone interact. energy: 1.049 local terms energy: -131.565133 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -506.321380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.321380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801150 (E_RNA) where: Base-Base interactions energy: -378.271 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.445 local terms energy: -132.084482 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -475.614800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.614800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.161070 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.381 local terms energy: -133.516309 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -480.713305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.713305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404268 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.374 local terms energy: -119.412591 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -40.708 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -619.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610523 (E_RNA) where: Base-Base interactions energy: -447.707 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.280 local terms energy: -171.623907 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.354 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: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -595.917793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122557 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.359 local terms energy: -161.449133 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -604.558191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640742 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.002 local terms energy: -152.898915 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -594.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189237 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.000 local terms energy: -157.674300 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -557.257624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067468 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.005 local terms energy: -146.144924 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -534.673185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.627113 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -149.729 Base-Backbone interact. energy: 3.364 local terms energy: -130.925309 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -506.023356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.425929 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.103 local terms energy: -121.176747 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -510.913932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.913932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895863 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.249 local terms energy: -128.876822 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -496.598583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.598583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938814 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -133.914 Base-Backbone interact. energy: 0.751 local terms energy: -126.381532 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -454.503703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.503703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748068 (E_RNA) where: Base-Base interactions energy: -341.026 where: short stacking energy: -126.176 Base-Backbone interact. energy: 1.140 local terms energy: -117.862685 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -615.754579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.754579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.824582 (E_RNA) where: Base-Base interactions energy: -446.192 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -169.631758 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.418 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: 31 Temperature: 0.950000 Total energy: -615.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.245568 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.001 local terms energy: -167.615976 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -581.705874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067410 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.385 local terms energy: -150.279359 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.519 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -596.125080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582636 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.000 local terms energy: -158.512089 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.008 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -564.705026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279665 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.361 local terms energy: -147.150982 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -523.593653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.593653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.801949 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.070 local terms energy: -131.851696 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -525.065558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.065558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.490277 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.739 local terms energy: -131.847026 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -512.264633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.264633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710102 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -145.065 Base-Backbone interact. energy: 0.447 local terms energy: -126.082700 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -503.075270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.075270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.489994 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.181 local terms energy: -142.242319 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 2.415 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -451.401697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.401697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.747221 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -129.807 Base-Backbone interact. energy: 5.608 local terms energy: -114.729265 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -622.149404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.149404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.268863 (E_RNA) where: Base-Base interactions energy: -457.894 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.374525 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -609.262395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.262395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520658 (E_RNA) where: Base-Base interactions energy: -451.196 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.322779 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -586.041165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315518 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.360 local terms energy: -157.356543 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -595.295171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675778 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.000 local terms energy: -159.745378 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -535.825071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464137 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -149.143 Base-Backbone interact. energy: 1.603 local terms energy: -132.105551 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -553.302095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719957 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.293 local terms energy: -135.628254 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -510.169181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.169181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114747 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -143.725 Base-Backbone interact. energy: 0.990 local terms energy: -126.044315 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -528.089092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.089092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.774685 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -150.132 Base-Backbone interact. energy: 2.726 local terms energy: -135.034125 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -497.206151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.206151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.841357 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.562 local terms energy: -125.043273 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 1.635 (S_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: -462.609626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.540494 (E_RNA) where: Base-Base interactions energy: -345.122 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.106 local terms energy: -119.312631 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -614.063416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.063416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179781 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.010 local terms energy: -169.906303 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.135 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -586.534608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013547 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -162.383 Base-Backbone interact. energy: 1.397 local terms energy: -157.898137 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -602.690223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951145 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.061 local terms energy: -153.406328 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -609.233025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.233025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513843 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.041 local terms energy: -165.096075 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -531.789968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.789968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902546 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.653 local terms energy: -131.082417 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.113 (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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -559.194036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402511 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.296 local terms energy: -127.077896 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -517.093728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.093728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.865619 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -147.662 Base-Backbone interact. energy: 3.468 local terms energy: -134.538062 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -516.191562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048049 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.163 local terms energy: -131.080761 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.856 (S_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: 33 Temperature: 1.300000 Total energy: -527.103689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507875 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -146.994 Base-Backbone interact. energy: 0.796 local terms energy: -128.747912 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -478.884478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816267 (E_RNA) where: Base-Base interactions energy: -370.711 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.789 local terms energy: -111.315811 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -610.757686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.757686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855732 (E_RNA) where: Base-Base interactions energy: -453.969 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.483 local terms energy: -156.404218 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -45.556 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -610.006231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123177 (E_RNA) where: Base-Base interactions energy: -455.826 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.003 local terms energy: -154.294896 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -608.898436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357817 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.608036 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.762 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -595.266235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650397 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.239 local terms energy: -160.081247 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.194 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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -577.297704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591067 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.003 local terms energy: -151.095313 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -42.848 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: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -549.987540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124215 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -151.595 Base-Backbone interact. energy: 1.866 local terms energy: -150.868994 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -519.881048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.881048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.760628 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -143.564 Base-Backbone interact. energy: 4.476 local terms energy: -135.693799 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -502.864147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580439 (E_RNA) where: Base-Base interactions energy: -373.043 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.061 local terms energy: -130.475812 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.716 (S_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: -497.506634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073268 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -132.070 Base-Backbone interact. energy: -1.150 local terms energy: -126.934233 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -32.987 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -506.517514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.517514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950687 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.727 local terms energy: -122.825222 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -598.278289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294991 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -168.754 Base-Backbone interact. energy: 0.203 local terms energy: -148.473252 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -44.295 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: 35 Temperature: 0.950000 Total energy: -614.970940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.970940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.180948 (E_RNA) where: Base-Base interactions energy: -452.065 where: short stacking energy: -175.891 Base-Backbone interact. energy: -0.003 local terms energy: -163.112897 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -599.316059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824983 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.590269 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -579.399783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.399783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719859 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.002 local terms energy: -150.122826 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -587.547712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863695 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.003 local terms energy: -149.911332 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.237 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -525.957322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.536038 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -139.266 Base-Backbone interact. energy: 1.386 local terms energy: -140.998487 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -509.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.924443 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -140.978 Base-Backbone interact. energy: 1.379 local terms energy: -138.562433 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -493.044875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.044875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457301 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -134.154 Base-Backbone interact. energy: 0.238 local terms energy: -120.465523 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 4.412 (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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -493.898446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.898446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903024 (E_RNA) where: Base-Base interactions energy: -364.577 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.273 local terms energy: -130.052955 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -501.458610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.874314 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -141.677 Base-Backbone interact. energy: -1.439 local terms energy: -129.759999 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -617.764575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.764575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.825987 (E_RNA) where: Base-Base interactions energy: -455.820 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.004328 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -593.986481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.182848 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.501 local terms energy: -151.177937 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -605.078746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487967 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.710641 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.401 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: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -581.543856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767523 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.042 local terms energy: -140.530815 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -45.300 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -585.589538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007011 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.004 local terms energy: -151.281161 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.967 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -524.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400353 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.481 local terms energy: -121.260625 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -505.215973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.854037 (E_RNA) where: Base-Base interactions energy: -369.822 where: short stacking energy: -136.654 Base-Backbone interact. energy: 4.024 local terms energy: -140.056512 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -506.484856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.484856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.472352 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.380 local terms energy: -142.086990 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -510.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709471 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.971 local terms energy: -131.693457 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 2.537 (S_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: -487.881482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.779969 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -126.699 Base-Backbone interact. energy: 0.188 local terms energy: -132.242591 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -617.823081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.823081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245393 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.001 local terms energy: -169.037614 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -51.029 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -610.280141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.381556 (E_RNA) where: Base-Base interactions energy: -448.971 where: short stacking energy: -170.339 Base-Backbone interact. energy: 1.101 local terms energy: -162.511621 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.401 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -585.349405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654362 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.431 local terms energy: -152.994985 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -590.798131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972160 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.576 local terms energy: -156.711960 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -565.482394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.822496 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.314 local terms energy: -138.657343 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.124 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -528.327387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936399 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.403 local terms energy: -137.900443 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -513.770311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.770311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.375832 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -147.799 Base-Backbone interact. energy: 0.953 local terms energy: -126.420025 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -520.512428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330106 (E_RNA) where: Base-Base interactions energy: -387.141 where: short stacking energy: -144.000 Base-Backbone interact. energy: 1.714 local terms energy: -136.903157 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -504.501851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.501851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098958 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.715 local terms energy: -135.041620 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -473.764756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.764756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292791 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.119 local terms energy: -115.318932 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -615.645114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.645114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821293 (E_RNA) where: Base-Base interactions energy: -453.814 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.003 local terms energy: -162.004545 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.854 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -615.183676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.183676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.349830 (E_RNA) where: Base-Base interactions energy: -447.957 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.001 local terms energy: -167.391781 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.690 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -606.995520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200704 (E_RNA) where: Base-Base interactions energy: -448.067 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.041 local terms energy: -159.092443 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -574.965274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306068 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -155.904 Base-Backbone interact. energy: 0.310 local terms energy: -159.869324 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -45.405 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: 38 Temperature: 1.100000 Total energy: -581.442065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612683 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.198 local terms energy: -145.104633 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -529.194580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.194580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873796 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -150.827 Base-Backbone interact. energy: 0.353 local terms energy: -130.873725 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -539.761710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946498 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -147.514 Base-Backbone interact. energy: 2.229 local terms energy: -130.668199 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -508.635013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032288 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -141.577 Base-Backbone interact. energy: 0.411 local terms energy: -125.160161 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -37.821 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -509.318366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.318366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.044157 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.129 local terms energy: -134.195537 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 3.726 (S_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: -469.559924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.559924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.830096 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -119.596 Base-Backbone interact. energy: 1.149 local terms energy: -121.718605 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -616.670994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.670994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973365 (E_RNA) where: Base-Base interactions energy: -451.217 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.002 local terms energy: -165.806888 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -625.718695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.718695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.935751 (E_RNA) where: Base-Base interactions energy: -457.467 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.001 local terms energy: -168.468165 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -52.389 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -608.003552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271165 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.000 local terms energy: -161.479530 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.473 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -591.027275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.082902 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -148.772679 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.494 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: 39 Temperature: 1.100000 Total energy: -569.484317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744591 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.340 local terms energy: -138.572214 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -44.080 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -543.585230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.585230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608521 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.276 local terms energy: -138.805356 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -538.238305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.238305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257729 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -149.122 Base-Backbone interact. energy: 0.618 local terms energy: -130.281062 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.019 (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: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -500.685053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.685053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.986654 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.126 local terms energy: -139.710986 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -487.453904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.453904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009514 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.164 local terms energy: -124.911237 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -36.586 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -482.546961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.546961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244923 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -129.700 Base-Backbone interact. energy: 2.672 local terms energy: -126.573020 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -623.786223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.786223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.003279 (E_RNA) where: Base-Base interactions energy: -457.227 where: short stacking energy: -175.828 Base-Backbone interact. energy: -0.001 local terms energy: -166.775601 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -608.108913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.129842 (E_RNA) where: Base-Base interactions energy: -451.145 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.009 local terms energy: -156.976135 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -52.100 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -601.139491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332969 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.001 local terms energy: -153.501834 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -591.363500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655038 (E_RNA) where: Base-Base interactions energy: -443.337 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.001 local terms energy: -148.317878 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -566.067471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.067471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349225 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.261 local terms energy: -149.782503 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -549.466520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.466520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823821 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.278 local terms energy: -140.002408 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -522.144417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.144417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.812565 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.526 local terms energy: -126.332205 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -523.912324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.912324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377211 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.515 local terms energy: -128.879972 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -502.740934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.361489 (E_RNA) where: Base-Base interactions energy: -369.005 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.395 local terms energy: -134.960550 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.621 (S_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: 40 Temperature: 1.350000 Total energy: -483.772987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.772987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.234260 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -131.853 Base-Backbone interact. energy: 0.011 local terms energy: -126.241247 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -617.096469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.096469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.378403 (E_RNA) where: Base-Base interactions energy: -451.414 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.001 local terms energy: -165.963012 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.108 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -611.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353272 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.001 local terms energy: -169.229658 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.083 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: 41 Temperature: 1.000000 Total energy: -617.132662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.166660 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.004 local terms energy: -157.839217 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -586.499682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639869 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.239 local terms energy: -147.983047 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.044 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: 41 Temperature: 1.100000 Total energy: -565.494402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667996 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.453 local terms energy: -138.645032 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -533.605565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033150 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.634 local terms energy: -149.330866 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -551.109426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249242 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.283 local terms energy: -128.705912 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -7.984 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -540.768545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022212 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -147.151 Base-Backbone interact. energy: 2.050 local terms energy: -134.321669 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -503.321318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905941 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -147.770 Base-Backbone interact. energy: 2.792 local terms energy: -120.929957 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -37.125 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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -490.958095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.777202 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.514 local terms energy: -126.422984 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -621.954865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.954865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219442 (E_RNA) where: Base-Base interactions energy: -453.739 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.000 local terms energy: -168.480249 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -607.452425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.486360 (E_RNA) where: Base-Base interactions energy: -453.132 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.001 local terms energy: -154.353655 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -611.605506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.605506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.823734 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.124 local terms energy: -165.063157 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -595.633595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173908 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.976992 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -573.461602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.461602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685593 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.273 local terms energy: -141.493874 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.406824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.050135 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.862 local terms energy: -148.005750 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -539.340824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840271 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -149.925 Base-Backbone interact. energy: 1.345 local terms energy: -133.478536 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -541.864868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030979 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.946 local terms energy: -124.673040 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -494.750283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.750283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.862573 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.205 local terms energy: -121.206618 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 1.112 (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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -511.040948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980405 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -142.453 Base-Backbone interact. energy: 1.640 local terms energy: -124.645431 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -617.607162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.607162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985657 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.074 local terms energy: -175.347169 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -604.258262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316295 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.279 local terms energy: -161.994526 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -601.507135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626940 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.000 local terms energy: -160.937291 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -594.037326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117418 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.788037 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -52.061 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: 43 Temperature: 1.100000 Total energy: -571.042837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.042837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484442 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.320 local terms energy: -147.915381 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -542.541118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.541118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.057479 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.089 local terms energy: -142.720671 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -535.809055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770652 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -151.456 Base-Backbone interact. energy: 1.853 local terms energy: -141.396574 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -530.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.836137 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.219 local terms energy: -132.917930 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -499.447114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173750 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -131.474 Base-Backbone interact. energy: -0.933 local terms energy: -130.688300 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -527.800786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.800786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514780 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -148.793 Base-Backbone interact. energy: 0.361 local terms energy: -131.186344 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -616.355694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.566791 (E_RNA) where: Base-Base interactions energy: -453.235 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.003 local terms energy: -163.327982 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -614.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.871900 (E_RNA) where: Base-Base interactions energy: -451.603 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.003 local terms energy: -163.265822 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.488 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: 44 Temperature: 1.000000 Total energy: -602.914862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949863 (E_RNA) where: Base-Base interactions energy: -454.044 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.003 local terms energy: -148.902354 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.319 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: 44 Temperature: 1.050000 Total energy: -598.113981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280052 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.041 local terms energy: -153.180157 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.542 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -555.826937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269416 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.668 local terms energy: -137.229618 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -569.576829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887723 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -161.300 Base-Backbone interact. energy: 0.540 local terms energy: -147.941733 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -44.853 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -541.927817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262487 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.155 local terms energy: -129.197704 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -43.619 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -531.186683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683005 (E_RNA) where: Base-Base interactions energy: -399.915 where: short stacking energy: -150.243 Base-Backbone interact. energy: 0.474 local terms energy: -132.241934 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -491.810452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.810452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930004 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -136.871 Base-Backbone interact. energy: 2.737 local terms energy: -123.699069 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -524.582102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157559 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.952 local terms energy: -129.011965 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -622.005576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.005576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.137381 (E_RNA) where: Base-Base interactions energy: -453.609 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.245 local terms energy: -168.283676 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -609.913907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.054375 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.867653 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.926 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -605.284986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.284986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495480 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -166.144905 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.328 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -570.845787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449875 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -159.575 Base-Backbone interact. energy: 2.170 local terms energy: -144.826356 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -588.550715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115527 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.041 local terms energy: -156.669879 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -544.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009374 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.329 local terms energy: -129.545436 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -560.835229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362294 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.455 local terms energy: -138.072027 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -510.014645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.014645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281249 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -142.499 Base-Backbone interact. energy: 3.340 local terms energy: -127.993520 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -524.590263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598491 (E_RNA) where: Base-Base interactions energy: -384.619 where: short stacking energy: -143.593 Base-Backbone interact. energy: 0.349 local terms energy: -141.329199 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -503.575153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.206407 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.469 local terms energy: -124.213835 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -622.731919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.731919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.946041 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -178.505334 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -52.146 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -610.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495916 (E_RNA) where: Base-Base interactions energy: -450.358 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.332 local terms energy: -159.806474 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.584 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -576.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.877166 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -153.996 Base-Backbone interact. energy: 1.819 local terms energy: -154.117010 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -599.353623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723680 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -164.283259 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.616 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -588.793825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143622 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -151.257469 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -566.858182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.858182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088248 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.944 local terms energy: -148.854774 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -45.577 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -563.813755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475604 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.298 local terms energy: -136.908178 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -534.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709357 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -147.315 Base-Backbone interact. energy: 6.447 local terms energy: -142.445711 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 1.693 (S_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: 46 Temperature: 1.300000 Total energy: -520.552993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.099818 (E_RNA) where: Base-Base interactions energy: -389.380 where: short stacking energy: -138.657 Base-Backbone interact. energy: 3.145 local terms energy: -134.864426 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -37.593 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -482.820761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.820761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640468 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -131.824 Base-Backbone interact. energy: 0.738 local terms energy: -120.086451 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -616.033310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.033310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.160180 (E_RNA) where: Base-Base interactions energy: -450.554 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.299 local terms energy: -165.307158 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -610.465870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552545 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.868074 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.630868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849782 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -156.747 Base-Backbone interact. energy: 0.058 local terms energy: -139.057975 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -593.566897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742573 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -147.961177 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.095 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -597.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223711 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.446 local terms energy: -159.941239 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -556.802853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190007 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.530 local terms energy: -137.251576 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -44.437 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -572.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581939 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.640 local terms energy: -144.264349 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -522.921054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.908270 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.801 local terms energy: -137.676429 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -508.118674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627105 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -137.846 Base-Backbone interact. energy: 3.924 local terms energy: -128.182120 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 2.508 (S_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: -508.989978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.989978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.512518 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -137.958 Base-Backbone interact. energy: 1.133 local terms energy: -136.655138 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -614.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536782 (E_RNA) where: Base-Base interactions energy: -456.238 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.005 local terms energy: -158.294500 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -614.176650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.176650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.473905 (E_RNA) where: Base-Base interactions energy: -451.713 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.130 local terms energy: -162.631517 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -604.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971318 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.008 local terms energy: -157.605645 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -47.918 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: 48 Temperature: 1.050000 Total energy: -565.049224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657988 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.765 local terms energy: -153.058328 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -573.594904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681240 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.282 local terms energy: -149.788622 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -588.330752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.330752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757592 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.591 local terms energy: -152.008158 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.378 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -565.318725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.318725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793700 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.439 local terms energy: -148.436337 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.912 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -528.579743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228961 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -137.368 Base-Backbone interact. energy: -1.150 local terms energy: -145.759518 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -516.201547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.201547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801940 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.638 local terms energy: -135.973985 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -37.691 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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -495.476541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344919 (E_RNA) where: Base-Base interactions energy: -375.824 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.778 local terms energy: -119.742984 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -611.296742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.435030 (E_RNA) where: Base-Base interactions energy: -453.485 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.169 local terms energy: -157.780696 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.670 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -615.785849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.785849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.005035 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.000 local terms energy: -168.303368 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -602.258090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477308 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.004 local terms energy: -155.435309 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -578.297741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518545 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.123 local terms energy: -149.036368 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -556.111807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354451 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.586 local terms energy: -131.194779 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -42.242 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -564.417815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773146 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -163.098 Base-Backbone interact. energy: -1.430 local terms energy: -141.061408 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -45.186 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -589.823574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219301 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -149.789711 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.762 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -530.199991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.199991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928725 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -139.694 Base-Backbone interact. energy: 0.723 local terms energy: -143.971629 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -38.775 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -488.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.518218 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.942 local terms energy: -125.758359 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -490.706106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.706106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.312731 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -142.105 Base-Backbone interact. energy: 4.632 local terms energy: -124.483810 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.787613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.787613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946802 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.520 local terms energy: -166.007832 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.857 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -610.576532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036741 (E_RNA) where: Base-Base interactions energy: -448.602 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.004 local terms energy: -162.431015 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.301 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -602.665029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774412 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.001 local terms energy: -157.225525 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -564.154782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805022 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.136 local terms energy: -155.393328 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -46.980 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -572.013100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533475 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.285 local terms energy: -153.005114 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -535.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.822693 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.163 local terms energy: -131.333740 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -588.156662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407354 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -151.812236 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -534.200753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.144500 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.758 local terms energy: -142.718707 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.944 (S_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: 50 Temperature: 1.300000 Total energy: -495.635902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.635902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.209194 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.234 local terms energy: -127.523108 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -36.123 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -487.961980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912428 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.673 local terms energy: -123.983313 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -38.767 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -616.814664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.814664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.270745 (E_RNA) where: Base-Base interactions energy: -447.573 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.042 local terms energy: -169.656141 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.027 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -612.752989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.848969 (E_RNA) where: Base-Base interactions energy: -450.539 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.003 local terms energy: -162.306546 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -50.229 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -605.285634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510626 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -162.567692 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -48.124 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: 51 Temperature: 1.050000 Total energy: -577.390987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721676 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.050 local terms energy: -151.666211 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -572.928107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152975 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.292 local terms energy: -148.116438 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -595.704447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024022 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.239 local terms energy: -158.040175 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -543.278123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166101 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -152.596 Base-Backbone interact. energy: 2.455 local terms energy: -137.721729 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -532.034897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.417946 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.435 local terms energy: -143.277887 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -41.894 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -511.771954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.771954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.746321 (E_RNA) where: Base-Base interactions energy: -375.000 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.984 local terms energy: -136.762443 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -485.620438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.620438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052571 (E_RNA) where: Base-Base interactions energy: -363.872 where: short stacking energy: -140.633 Base-Backbone interact. energy: 3.077 local terms energy: -125.258293 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.116 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -621.953397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.953397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.188585 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.001 local terms energy: -171.182961 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -610.171969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.171969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314628 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.002 local terms energy: -165.188670 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -608.179499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.201176 (E_RNA) where: Base-Base interactions energy: -454.040 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.575 local terms energy: -153.585974 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.102 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -576.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125534 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.063 local terms energy: -145.551269 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -592.306850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557342 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -150.862233 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -567.091158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618243 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.329 local terms energy: -142.752483 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -536.127306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347168 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -148.474 Base-Backbone interact. energy: 2.329 local terms energy: -133.139103 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -539.676059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.676059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.783275 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -143.259 Base-Backbone interact. energy: -1.460 local terms energy: -140.725897 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.107 (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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -516.037174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413409 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.183 local terms energy: -129.338786 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -42.353 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: 52 Temperature: 1.350000 Total energy: -500.788520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229577 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.469 local terms energy: -123.930074 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -39.733 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -616.557989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.557989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.734194 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -169.825768 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -603.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691474 (E_RNA) where: Base-Base interactions energy: -455.303 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.001 local terms energy: -149.091865 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -603.061326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746767 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.157 local terms energy: -161.868826 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -600.873572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988994 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.001 local terms energy: -165.733892 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -575.141330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659819 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.267 local terms energy: -155.338193 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.161 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -576.224459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.371460 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.416 local terms energy: -141.146888 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -43.475 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -543.086683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283667 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -150.514 Base-Backbone interact. energy: 4.503 local terms energy: -126.755941 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -41.377 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -526.914042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375427 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -149.227 Base-Backbone interact. energy: 0.583 local terms energy: -142.600261 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -520.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.063910 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -142.218 Base-Backbone interact. energy: 1.709 local terms energy: -127.875028 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -499.749581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.436019 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.018 local terms energy: -118.945772 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -618.332149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.332149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.515944 (E_RNA) where: Base-Base interactions energy: -454.786 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.044 local terms energy: -163.685906 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -609.855664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974053 (E_RNA) where: Base-Base interactions energy: -454.373 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.001 local terms energy: -155.944957 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -605.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419253 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.001 local terms energy: -154.310360 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.048 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -610.681237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045252 (E_RNA) where: Base-Base interactions energy: -455.465 where: short stacking energy: -174.287 Base-Backbone interact. energy: 0.052 local terms energy: -155.632272 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.126 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -573.563308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703468 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.056 local terms energy: -142.373296 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -46.456 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -566.530379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624456 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.342 local terms energy: -137.259534 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -540.333894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.711374 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -153.275 Base-Backbone interact. energy: 5.567 local terms energy: -140.626528 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -543.612634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184660 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.134 local terms energy: -140.208768 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -524.397678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.397678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571783 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -139.260 Base-Backbone interact. energy: 3.919 local terms energy: -145.539309 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 1.174 (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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -508.716680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.716680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.097949 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -142.207 Base-Backbone interact. energy: 2.770 local terms energy: -130.750358 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -617.706895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.034400 (E_RNA) where: Base-Base interactions energy: -452.943 where: short stacking energy: -178.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.090528 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.677 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.526797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977081 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.632 local terms energy: -160.263771 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.642 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -602.520417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751720 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -178.336 Base-Backbone interact. energy: -0.002 local terms energy: -152.193696 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -595.804942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.804942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934598 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.042 local terms energy: -160.989469 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -566.636319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.926460 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.312 local terms energy: -136.469687 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -553.699672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933355 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -154.467 Base-Backbone interact. energy: -1.008 local terms energy: -139.490286 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -541.724614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.072097 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -150.220 Base-Backbone interact. energy: 2.001 local terms energy: -135.602099 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.442 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -535.443555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.443555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297859 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -142.002 Base-Backbone interact. energy: 2.774 local terms energy: -139.030633 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -505.708834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.708834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.641289 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -132.271 Base-Backbone interact. energy: 1.414 local terms energy: -137.275515 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 1.932 (S_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: 55 Temperature: 1.350000 Total energy: -516.985870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.985870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632317 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -138.787 Base-Backbone interact. energy: 0.032 local terms energy: -124.342592 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.661 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: 56 Temperature: 0.900000 Total energy: -611.732994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.732994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137778 (E_RNA) where: Base-Base interactions energy: -449.514 where: short stacking energy: -172.537 Base-Backbone interact. energy: 0.206 local terms energy: -162.829288 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -613.456835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.456835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937049 (E_RNA) where: Base-Base interactions energy: -457.195 where: short stacking energy: -177.445 Base-Backbone interact. energy: -0.282 local terms energy: -156.459582 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.053 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -599.162035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.162035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455436 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.138475 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -602.404660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562585 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.214 local terms energy: -155.087032 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -571.965801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537703 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.537 local terms energy: -145.679662 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -550.977991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082575 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -159.067 Base-Backbone interact. energy: 4.378 local terms energy: -125.124071 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.716694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069145 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -145.384 Base-Backbone interact. energy: 1.092 local terms energy: -125.938326 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -526.941404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770146 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.868 local terms energy: -134.399951 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.829 (S_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: 56 Temperature: 1.300000 Total energy: -516.977940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.331031 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.236 local terms energy: -130.241645 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -504.468598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.468598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478408 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -141.839 Base-Backbone interact. energy: -1.245 local terms energy: -125.814834 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -619.602271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.670526 (E_RNA) where: Base-Base interactions energy: -454.801 where: short stacking energy: -177.248 Base-Backbone interact. energy: -0.003 local terms energy: -164.865973 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -600.328371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637520 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.001 local terms energy: -160.897595 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -599.220820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313615 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.003 local terms energy: -157.076329 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.065 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -595.319161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544288 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -153.104911 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -47.862 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -570.765585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289481 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.351 local terms energy: -148.688208 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -554.137232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622449 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.183 local terms energy: -144.921517 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -537.010460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.857174 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -142.676 Base-Backbone interact. energy: 0.915 local terms energy: -142.227288 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.148 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -532.211118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.797936 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -142.172 Base-Backbone interact. energy: -1.073 local terms energy: -139.442295 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -533.555536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.555536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900506 (E_RNA) where: Base-Base interactions energy: -388.829 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.289 local terms energy: -144.782653 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -499.917970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.917970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.040001 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.912 local terms energy: -122.206992 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -611.310193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430725 (E_RNA) where: Base-Base interactions energy: -451.330 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.573162 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -608.406393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.406393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911873 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.019 local terms energy: -163.133230 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -599.412288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559681 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -154.835491 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.335 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -594.127114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270675 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.002 local terms energy: -154.372393 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -573.335113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487851 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.317 local terms energy: -144.641308 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -565.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637501 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.213 local terms energy: -147.382562 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -523.059028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.893898 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -149.812 Base-Backbone interact. energy: 8.345 local terms energy: -129.077970 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -544.496640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307733 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -156.149 Base-Backbone interact. energy: 2.000 local terms energy: -134.564175 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.811 (S_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: 58 Temperature: 1.300000 Total energy: -512.310012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.767073 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.014 local terms energy: -135.733435 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -506.032840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.710297 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.552 local terms energy: -128.080795 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -613.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732491 (E_RNA) where: Base-Base interactions energy: -450.598 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.002 local terms energy: -163.132866 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.904 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -621.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.265079 (E_RNA) where: Base-Base interactions energy: -458.387 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.009 local terms energy: -162.869025 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.026 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -596.495608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.495608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.740603 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -149.612593 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -579.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.140575 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -159.652 Base-Backbone interact. energy: 1.369 local terms energy: -158.716755 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -584.944214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184695 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.001 local terms energy: -151.938623 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -559.341050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.341050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223382 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.471 local terms energy: -147.949986 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. 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: -527.065420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.065420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.644761 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -144.285 Base-Backbone interact. energy: 0.497 local terms energy: -132.772572 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -543.246955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624056 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.013 local terms energy: -138.899417 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -512.495641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.495641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253993 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.451 local terms energy: -127.377074 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.758 (S_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: 59 Temperature: 1.350000 Total energy: -502.196823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.831368 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -141.962 Base-Backbone interact. energy: 0.086 local terms energy: -127.105174 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -620.965622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.965622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.141825 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.001 local terms energy: -169.785942 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -52.783 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -604.564661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695867 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.610 local terms energy: -163.028334 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -592.304056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470839 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.003 local terms energy: -154.130114 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -46.172 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -583.884592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273152 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.655 local terms energy: -146.628498 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -44.765 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -565.052803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488865 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.783 local terms energy: -151.267992 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -575.052194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141992 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.010 local terms energy: -131.505220 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -522.021423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.021423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077555 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -148.651 Base-Backbone interact. energy: 0.218 local terms energy: -132.555875 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -533.220619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.220619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120650 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -143.852 Base-Backbone interact. energy: 6.049 local terms energy: -133.202759 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -528.002052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.647897 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -148.487 Base-Backbone interact. energy: 0.369 local terms energy: -131.757649 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.579 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -509.196945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.196945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.372619 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -146.318 Base-Backbone interact. energy: 0.053 local terms energy: -130.882792 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -622.885600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.885600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205676 (E_RNA) where: Base-Base interactions energy: -452.669 where: short stacking energy: -177.134 Base-Backbone interact. energy: -0.211 local terms energy: -170.325322 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.783 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -603.621725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848298 (E_RNA) where: Base-Base interactions energy: -444.982 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.001 local terms energy: -158.865453 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -47.804 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -594.194598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342172 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.027 local terms energy: -161.045265 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -589.385806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403606 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.748 local terms energy: -146.769372 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -45.887 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -566.054346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406540 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.271 local terms energy: -139.480076 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -46.661 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -576.532822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657572 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.044 local terms energy: -148.457200 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -516.788957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.788957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603667 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.427 local terms energy: -138.183413 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -39.603 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -551.766835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038863 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -157.368 Base-Backbone interact. energy: 0.368 local terms energy: -130.839552 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -502.225971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.225971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.238785 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.182 local terms energy: -128.628934 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 1.013 (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: 61 Temperature: 1.350000 Total energy: -506.123122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836275 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -142.644 Base-Backbone interact. energy: 0.960 local terms energy: -119.065690 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -36.193 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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.763121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.962923 (E_RNA) where: Base-Base interactions energy: -447.242 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.005 local terms energy: -164.716427 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.076 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -606.349345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.349345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584699 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.003 local terms energy: -159.561669 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.341 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -601.880597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156940 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.460 local terms energy: -160.911092 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -605.534876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.534876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913339 (E_RNA) where: Base-Base interactions energy: -452.075 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.002 local terms energy: -153.835975 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.450 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -583.464626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812388 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.000 local terms energy: -153.509732 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -564.645501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919015 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.399 local terms energy: -141.841882 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.441 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -540.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.961832 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.049 local terms energy: -137.438188 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -42.585 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -511.088125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.088125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122392 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -144.466 Base-Backbone interact. energy: -3.559 local terms energy: -131.982949 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 3.034 (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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -502.134199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476923 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.576 local terms energy: -132.236662 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.343 (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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -494.897094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476640 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -146.041 Base-Backbone interact. energy: 0.236 local terms energy: -114.148456 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -623.028085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.028085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.187328 (E_RNA) where: Base-Base interactions energy: -452.612 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -170.574561 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -52.139 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -605.580991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817225 (E_RNA) where: Base-Base interactions energy: -449.359 where: short stacking energy: -175.336 Base-Backbone interact. energy: -0.156 local terms energy: -156.301634 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -585.355301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562130 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -165.057 Base-Backbone interact. energy: 0.545 local terms energy: -152.747879 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -596.183578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595823 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.003 local terms energy: -151.089036 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -597.400997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719255 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.158 local terms energy: -157.380304 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -564.676430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117214 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.840 local terms energy: -148.280983 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -555.190530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464420 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.105 local terms energy: -130.947191 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -518.805872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.805872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354028 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.526 local terms energy: -123.120894 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -35.841 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -500.274331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.274331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286665 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -146.026 Base-Backbone interact. energy: 1.281 local terms energy: -130.062740 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 8.012 (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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -497.416456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813310 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -140.474 Base-Backbone interact. energy: 0.096 local terms energy: -129.479801 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 3.397 (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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -615.613043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.613043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.077615 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.001 local terms energy: -167.963988 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.533 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -614.776635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913829 (E_RNA) where: Base-Base interactions energy: -452.130 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.000 local terms energy: -162.783553 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -597.397563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927221 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.447 local terms energy: -155.927466 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.043 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -583.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709453 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.493 local terms energy: -156.219521 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.824 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -590.777429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336863 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.772189 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -547.985370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.389325 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.265 local terms energy: -136.197838 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -547.918253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.918253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.696318 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.165 local terms energy: -122.221243 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -526.286712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.286712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591227 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -151.478 Base-Backbone interact. energy: 8.667 local terms energy: -137.237731 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -507.941860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.941860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689062 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -139.643 Base-Backbone interact. energy: 3.260 local terms energy: -129.839019 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 4.747 (S_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: 64 Temperature: 1.350000 Total energy: -495.138995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.138995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630459 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.526 local terms energy: -129.770158 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -623.861686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.861686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.174879 (E_RNA) where: Base-Base interactions energy: -451.853 where: short stacking energy: -176.989 Base-Backbone interact. energy: -0.575 local terms energy: -171.746956 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -608.422987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.422987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785135 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -169.012881 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -605.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133529 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.002 local terms energy: -166.421518 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -52.073 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -601.338759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.338759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.595638 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.005 local terms energy: -158.198246 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -574.986162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393635 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.299 local terms energy: -155.271828 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.224 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -553.865415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.865415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174319 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.016 local terms energy: -131.464349 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -562.893322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067159 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.083 local terms energy: -143.138011 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -45.107 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -523.849278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.849278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.011072 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.238 local terms energy: -120.582885 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.162 (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: 65 Temperature: 1.300000 Total energy: -501.090642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662195 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -132.672 Base-Backbone interact. energy: -1.061 local terms energy: -124.131706 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -509.928477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013325 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -138.868 Base-Backbone interact. energy: 0.347 local terms energy: -127.894045 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -616.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.792831 (E_RNA) where: Base-Base interactions energy: -450.797 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.042 local terms energy: -165.953623 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.525 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.914107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195758 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.076 local terms energy: -161.886734 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.654 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -602.615781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.018570 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.122 local terms energy: -157.577061 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.541 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -595.138371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173905 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.441 local terms energy: -154.297918 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -578.750885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060216 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.332 local terms energy: -144.243294 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -562.021907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246929 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -156.979 Base-Backbone interact. energy: 1.878 local terms energy: -137.470720 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -40.937 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -553.928352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.928352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037161 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.242 local terms energy: -133.599522 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -532.167651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.167651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844647 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -150.233 Base-Backbone interact. energy: 0.069 local terms energy: -137.417007 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.677 (S_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: 66 Temperature: 1.300000 Total energy: -512.686612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.686612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.084850 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -143.030 Base-Backbone interact. energy: 0.730 local terms energy: -121.238778 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -37.542 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -474.947979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.410756 (E_RNA) where: Base-Base interactions energy: -359.849 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.494 local terms energy: -117.068586 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -616.496407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.496407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.006765 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.051 local terms energy: -168.166582 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -612.831074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.831074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108441 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.001 local terms energy: -166.815269 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -602.196255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881921 (E_RNA) where: Base-Base interactions energy: -453.084 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.005 local terms energy: -149.792796 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.863 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -586.563531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058260 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.192 local terms energy: -158.099091 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -589.180676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657668 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.043 local terms energy: -151.532130 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.473 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -566.889670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288012 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.645 local terms energy: -153.384975 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -550.541864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.541864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.270129 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.011 local terms energy: -131.262838 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -515.167968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.622700 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -134.949 Base-Backbone interact. energy: 1.629 local terms energy: -134.208449 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -512.579259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.471790 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.583 local terms energy: -133.772619 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.893 (S_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: 67 Temperature: 1.350000 Total energy: -445.537516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.263793 (E_RNA) where: Base-Base interactions energy: -335.172 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.506 local terms energy: -119.585238 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 9.726 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -616.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.794539 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.208 local terms energy: -166.642583 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -611.553657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.553657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666314 (E_RNA) where: Base-Base interactions energy: -450.382 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.283581 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -593.987907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189746 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.001 local terms energy: -152.127697 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -585.338744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.558451 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.107 local terms energy: -158.833277 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -576.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698926 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.308 local terms energy: -146.395710 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -585.859529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933722 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.082 local terms energy: -152.290973 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.589 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -509.431085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.431085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.341872 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.140 local terms energy: -130.766651 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -547.026445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469021 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.003 local terms energy: -136.563580 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -516.392081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.392081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.062904 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -147.137 Base-Backbone interact. energy: 1.843 local terms energy: -128.584313 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.671 (S_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: 68 Temperature: 1.350000 Total energy: -487.495099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.495099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763688 (E_RNA) where: Base-Base interactions energy: -366.900 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.025 local terms energy: -122.838511 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -615.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830812 (E_RNA) where: Base-Base interactions energy: -450.298 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.156 local terms energy: -165.376437 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -50.410 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -604.236260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276407 (E_RNA) where: Base-Base interactions energy: -441.939 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.336952 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.424 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: 69 Temperature: 1.000000 Total energy: -587.247351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535770 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.591 local terms energy: -146.612177 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -582.800489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945469 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.617 local terms energy: -158.036807 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -592.508199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991605 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -171.041 Base-Backbone interact. energy: 0.783 local terms energy: -154.108471 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -585.348785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.822542 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.593 local terms energy: -158.830328 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -512.719343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.719343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495098 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -137.031 Base-Backbone interact. energy: -1.031 local terms energy: -134.394527 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -534.294653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.294653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628647 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -143.555 Base-Backbone interact. energy: 5.572 local terms energy: -143.691018 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -40.041 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -549.776691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814275 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.004 local terms energy: -131.739879 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -489.677731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426832 (E_RNA) where: Base-Base interactions energy: -361.614 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.364 local terms energy: -130.448214 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.261950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.285038 (E_RNA) where: Base-Base interactions energy: -454.458 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.001 local terms energy: -159.825871 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -613.814822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.814822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036392 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.213 local terms energy: -166.395065 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -599.984657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112522 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.121 local terms energy: -158.771169 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -43.769 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: 70 Temperature: 1.050000 Total energy: -593.225849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602291 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.005 local terms energy: -161.051752 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -581.620804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861107 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.040 local terms energy: -146.074175 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -584.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.742531 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.040 local terms energy: -148.744984 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -515.709344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.010095 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.141 local terms energy: -128.227769 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 3.301 (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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -499.913621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.913621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.256377 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -127.373 Base-Backbone interact. energy: -0.771 local terms energy: -131.007914 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 1.343 (S_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: 70 Temperature: 1.300000 Total energy: -517.761848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.761848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144609 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.886 local terms energy: -137.541660 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 2.383 (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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -544.468087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507183 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.003 local terms energy: -145.963459 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -612.390160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.390160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.465110 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.003 local terms energy: -168.944288 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -609.354706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807325 (E_RNA) where: Base-Base interactions energy: -451.708 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.000 local terms energy: -158.099378 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -47.585 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -588.630105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951306 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.866793 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -595.625652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959676 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.378712 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -592.758976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226764 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.157 local terms energy: -154.065946 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -580.222339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858632 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.166 local terms energy: -149.484667 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -525.919970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577559 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.632 local terms energy: -137.538926 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -38.043 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -512.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787838 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.107 local terms energy: -123.904590 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -479.350331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.350331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.191241 (E_RNA) where: Base-Base interactions energy: -352.959 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.900 local terms energy: -130.132020 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 2.841 (S_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: 71 Temperature: 1.350000 Total energy: -546.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164421 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.002 local terms energy: -133.106692 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -618.195631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.195631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.388221 (E_RNA) where: Base-Base interactions energy: -454.573 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.000 local terms energy: -163.815152 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -52.535 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080990 (E_RNA) where: Base-Base interactions energy: -455.760 where: short stacking energy: -178.405 Base-Backbone interact. energy: -0.001 local terms energy: -152.653340 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -595.427686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.517056 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.008 local terms energy: -153.211559 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -590.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245435 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.006 local terms energy: -158.104949 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -588.057819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361783 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.002 local terms energy: -152.857895 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.706 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -585.754989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094228 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.002 local terms energy: -148.036434 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -540.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.451085 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -143.083 Base-Backbone interact. energy: 0.478 local terms energy: -143.646454 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -503.285103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.285103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452364 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -137.828 Base-Backbone interact. energy: 1.323 local terms energy: -132.918634 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -557.550097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642149 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.046 local terms energy: -142.388561 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -466.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.612580 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.883 local terms energy: -104.968873 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -619.179635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.179635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.262576 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.050 local terms energy: -169.251964 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430493 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.008 local terms energy: -162.399969 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -603.238771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590373 (E_RNA) where: Base-Base interactions energy: -448.053 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.001 local terms energy: -155.536390 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -609.207877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.207877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.300823 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -174.177 Base-Backbone interact. energy: -0.732 local terms energy: -158.883504 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -581.668969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762074 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.004 local terms energy: -142.340715 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -536.305381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.305381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625833 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -146.208 Base-Backbone interact. energy: 0.201 local terms energy: -134.986715 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -576.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987354 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.000 local terms energy: -137.620587 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -50.499 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -557.620765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478443 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.007 local terms energy: -141.349833 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -495.428857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.428857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.842991 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.050 local terms energy: -137.196181 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 2.414 (S_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: 73 Temperature: 1.350000 Total energy: -484.967050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.827582 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -133.974 Base-Backbone interact. energy: 0.135 local terms energy: -115.851643 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -617.600736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.600736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734371 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -170.997 Base-Backbone interact. energy: 0.087 local terms energy: -166.791744 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -610.071640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.071640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179050 (E_RNA) where: Base-Base interactions energy: -447.577 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.000 local terms energy: -163.194947 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -606.886728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.886728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103307 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.011 local terms energy: -165.242154 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -597.268704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385265 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.042 local terms energy: -146.566568 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -590.145266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.145266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463703 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.005 local terms energy: -149.735170 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -538.748213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.748213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342823 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -147.566 Base-Backbone interact. energy: 2.345 local terms energy: -149.042157 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -573.096978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713432 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.001 local terms energy: -146.951967 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -582.763671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004341 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -150.400461 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -511.730366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.730366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305907 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.047 local terms energy: -130.510260 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -512.081678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.081678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.717729 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.093 local terms energy: -124.956117 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -613.943840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317531 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.001 local terms energy: -162.101628 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.990 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -604.989199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292109 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -167.858 Base-Backbone interact. energy: 0.849 local terms energy: -158.845658 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.858 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -596.364277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417591 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.711807 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.182 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -611.290096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.344264 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.281 local terms energy: -168.216377 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.650 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -591.938964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339829 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.170 local terms energy: -154.897263 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -584.137642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295528 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.004 local terms energy: -151.706653 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.818 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -521.884040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.779978 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -147.633 Base-Backbone interact. energy: 2.955 local terms energy: -137.055401 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -577.791339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055702 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.004 local terms energy: -151.119437 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -496.948681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.948681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.816937 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.139 local terms energy: -134.119618 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -506.899373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.899373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876947 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -150.681 Base-Backbone interact. energy: 0.801 local terms energy: -133.058701 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -618.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.298269 (E_RNA) where: Base-Base interactions energy: -452.497 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.041 local terms energy: -166.760254 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -610.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.406482 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.003 local terms energy: -164.281857 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -608.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896443 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -168.233983 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.811 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -596.183980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356308 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.004 local terms energy: -155.845918 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -585.476823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.476823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666599 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.336 local terms energy: -152.864201 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -597.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.030896 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.005 local terms energy: -158.441244 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -576.599890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.599890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780356 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.009 local terms energy: -147.610084 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.306 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: 76 Temperature: 1.250000 Total energy: -485.993996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.993996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358684 (E_RNA) where: Base-Base interactions energy: -359.848 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.389 local terms energy: -129.121563 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 3.365 (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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -521.197885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886284 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -148.726 Base-Backbone interact. energy: 4.690 local terms energy: -124.460421 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -479.593278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.593278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.557685 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.812 local terms energy: -109.294429 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -617.403367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.403367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.658634 (E_RNA) where: Base-Base interactions energy: -451.325 where: short stacking energy: -174.917 Base-Backbone interact. energy: 0.478 local terms energy: -166.811911 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.916 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -615.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.627682 (E_RNA) where: Base-Base interactions energy: -455.909 where: short stacking energy: -177.610 Base-Backbone interact. energy: -0.001 local terms energy: -159.717779 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -603.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944247 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.239 local terms energy: -164.538028 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.050 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -588.641863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827495 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.003 local terms energy: -159.117115 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -578.166617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596708 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.002 local terms energy: -146.932593 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.182 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -574.391477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669658 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.001 local terms energy: -148.393090 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -571.601885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958035 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -145.908463 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -519.794044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214412 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -144.646 Base-Backbone interact. energy: 1.127 local terms energy: -135.377854 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -42.299 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -509.265998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.416076 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.062 local terms energy: -123.360885 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -476.081806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.081806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.995043 (E_RNA) where: Base-Base interactions energy: -350.738 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.042 local terms energy: -130.263740 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -619.415004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.415004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.545665 (E_RNA) where: Base-Base interactions energy: -455.972 where: short stacking energy: -172.417 Base-Backbone interact. energy: 0.007 local terms energy: -163.579815 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -614.910653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.063592 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -177.115 Base-Backbone interact. energy: -0.001 local terms energy: -165.668235 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -596.720296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849728 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.124 local terms energy: -152.128922 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -601.129711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356766 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.083 local terms energy: -161.839568 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -579.698938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944113 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.050 local terms energy: -149.252987 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -580.561914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.561914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955571 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.001 local terms energy: -150.827329 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.215 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -584.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524446 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.004 local terms energy: -152.839300 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -522.623934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520795 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -134.634 Base-Backbone interact. energy: 2.231 local terms energy: -144.452803 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -499.011047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.011047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698192 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -140.219 Base-Backbone interact. energy: 1.572 local terms energy: -120.991224 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -483.623210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.623210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.518652 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -127.037 Base-Backbone interact. energy: 5.374 local terms energy: -139.259079 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -617.172428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.172428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.389037 (E_RNA) where: Base-Base interactions energy: -453.350 where: short stacking energy: -178.843 Base-Backbone interact. energy: -0.043 local terms energy: -163.996525 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -611.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560877 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.043 local terms energy: -167.151065 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -609.083579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719757 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.405 local terms energy: -171.949797 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -581.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783460 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.015 local terms energy: -146.757822 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.822 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -597.974328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243807 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.053 local terms energy: -166.680877 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -586.392888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578673 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.091 local terms energy: -160.371531 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.544 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -575.989313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288353 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.283 local terms energy: -145.039182 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -511.699873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.038077 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -131.850 Base-Backbone interact. energy: 0.121 local terms energy: -133.182268 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -38.034 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -519.976935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.976935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.389151 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.327 local terms energy: -136.940639 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 1.412 (S_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: 79 Temperature: 1.350000 Total energy: -489.840265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303130 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -132.289 Base-Backbone interact. energy: 1.653 local terms energy: -133.515269 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -623.700763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.700763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.974626 (E_RNA) where: Base-Base interactions energy: -453.488 where: short stacking energy: -177.248 Base-Backbone interact. energy: -0.000 local terms energy: -170.486236 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.308 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -614.082571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.082571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.325560 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.002 local terms energy: -165.049440 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.438180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.438180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999196 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.005 local terms energy: -161.592159 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -590.334328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655296 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.068 local terms energy: -162.942703 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.035 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -600.431332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705792 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.002 local terms energy: -165.753457 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.564 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -583.832832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057396 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -174.734 Base-Backbone interact. energy: -0.051 local terms energy: -148.110374 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -50.724 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -583.099627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429755 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.280 local terms energy: -148.334176 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.013 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -515.681199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539228 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -142.322 Base-Backbone interact. energy: 0.654 local terms energy: -122.425068 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -526.567691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599902 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.493 local terms energy: -135.120806 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 1.032 (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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -481.562693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.725214 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.728 local terms energy: -131.061496 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 3.163 (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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -615.481682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.600008 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.000 local terms energy: -165.334753 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.589183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741727 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.001 local terms energy: -165.532596 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -605.286390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498388 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.826 local terms energy: -167.941532 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -603.796963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125183 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.003 local terms energy: -161.007882 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.041 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -590.100188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472357 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.010 local terms energy: -161.257147 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -596.838872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165272 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.000 local terms energy: -163.805810 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -569.930706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178686 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.007 local terms energy: -153.694440 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -533.382493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.382493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.205676 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -147.998 Base-Backbone interact. energy: 1.814 local terms energy: -133.910973 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -510.805142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.805142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446930 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -138.996 Base-Backbone interact. energy: -1.169 local terms energy: -134.592960 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 3.642 (S_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: 81 Temperature: 1.350000 Total energy: -495.027285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.027285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385467 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -137.946 Base-Backbone interact. energy: 11.657 local terms energy: -137.960799 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.358 (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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -615.624612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.624612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.833460 (E_RNA) where: Base-Base interactions energy: -454.898 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.009 local terms energy: -160.927373 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -613.646170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.646170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.822771 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.000 local terms energy: -171.313909 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -613.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.193494 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.042 local terms energy: -165.334614 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.702 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -588.753879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246844 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.000 local terms energy: -151.428786 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -594.381521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558955 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.009 local terms energy: -161.517733 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -578.273633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544213 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.215 local terms energy: -139.190847 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -568.527542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966220 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.158 local terms energy: -147.573364 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.071 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -519.182544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.182544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.571032 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -146.995 Base-Backbone interact. energy: 0.581 local terms energy: -127.651397 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -35.113 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -505.970697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296173 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -140.262 Base-Backbone interact. energy: -1.107 local terms energy: -141.484898 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 3.325 (S_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: -466.900561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.379236 (E_RNA) where: Base-Base interactions energy: -352.276 where: short stacking energy: -127.254 Base-Backbone interact. energy: 2.435 local terms energy: -120.538145 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -611.287243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.546811 (E_RNA) where: Base-Base interactions energy: -453.261 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.001 local terms energy: -158.285256 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -611.535423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.535423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994956 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -170.750100 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.728 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -603.511537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.905079 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.000 local terms energy: -156.568850 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -575.992870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234987 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.124 local terms energy: -144.538053 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -585.381260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896464 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.008 local terms energy: -152.017173 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -584.723207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909978 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.014 local terms energy: -153.533580 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.354 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -579.465012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139413 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.003 local terms energy: -145.555287 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -523.616100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.007261 (E_RNA) where: Base-Base interactions energy: -384.808 where: short stacking energy: -143.215 Base-Backbone interact. energy: 1.906 local terms energy: -143.105346 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -532.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899564 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -147.268 Base-Backbone interact. energy: 0.946 local terms energy: -134.358958 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -480.618968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.575742 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -138.169 Base-Backbone interact. energy: 0.477 local terms energy: -119.850489 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -625.343195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.343195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.543474 (E_RNA) where: Base-Base interactions energy: -452.381 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.001 local terms energy: -173.161609 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -52.010 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -606.925733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.925733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.079574 (E_RNA) where: Base-Base interactions energy: -452.735 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.000 local terms energy: -154.344134 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -610.391851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581863 (E_RNA) where: Base-Base interactions energy: -457.425 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.044 local terms energy: -153.119236 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -576.188075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293338 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.286 local terms energy: -142.158408 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -572.673641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075718 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.009 local terms energy: -142.953064 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -573.629961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816500 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.094 local terms energy: -151.646792 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.458 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -539.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453757 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -149.556 Base-Backbone interact. energy: 4.454 local terms energy: -136.524560 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -568.657573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031867 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -144.477041 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -48.343 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -515.168446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370414 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.178 local terms energy: -111.478040 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -471.574945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.428979 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -130.646 Base-Backbone interact. energy: -1.222 local terms energy: -121.592714 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -615.658460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.658460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.022693 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -173.648 Base-Backbone interact. energy: -0.001 local terms energy: -171.086969 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.019793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.019793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192031 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -165.268579 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -604.838286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869614 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.001 local terms energy: -150.995632 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.049 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -593.910658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207758 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.349292 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -51.816 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -586.571554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953471 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.044 local terms energy: -157.550328 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -540.804026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184121 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.600 local terms energy: -133.072117 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -572.380028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958718 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.006 local terms energy: -154.189271 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -576.502998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914233 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.197 local terms energy: -149.339474 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.295 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -519.274507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.274507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420757 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.239 local terms energy: -126.685665 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -480.676843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.676843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.556542 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -124.627 Base-Backbone interact. energy: 0.511 local terms energy: -123.427795 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -621.112204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.439785 (E_RNA) where: Base-Base interactions energy: -455.446 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.001 local terms energy: -166.648007 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -607.930653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115439 (E_RNA) where: Base-Base interactions energy: -451.548 where: short stacking energy: -172.340 Base-Backbone interact. energy: -0.005 local terms energy: -156.562681 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -604.369139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446623 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.122 local terms energy: -163.837950 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -52.873 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -598.738204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903111 (E_RNA) where: Base-Base interactions energy: -438.775 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.002 local terms energy: -160.125647 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -586.729420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121318 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.223 local terms energy: -157.070007 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.918 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -542.971511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.971511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.428065 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.794 local terms energy: -146.321037 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -571.589379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125523 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.018 local terms energy: -147.743520 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -559.606656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196750 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.016 local terms energy: -139.192573 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -47.752 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -524.583394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.583394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267957 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -150.880 Base-Backbone interact. energy: 0.959 local terms energy: -125.169858 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.685 (S_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: 86 Temperature: 1.350000 Total energy: -483.824165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.824165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.641471 (E_RNA) where: Base-Base interactions energy: -358.347 where: short stacking energy: -126.681 Base-Backbone interact. energy: 2.290 local terms energy: -128.583721 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -616.474051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.474051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.705926 (E_RNA) where: Base-Base interactions energy: -450.461 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.002 local terms energy: -166.242164 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -615.278137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.354309 (E_RNA) where: Base-Base interactions energy: -457.919 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.434376 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -600.971989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162595 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.166 local terms energy: -164.041244 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -598.598592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.023290 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.005 local terms energy: -162.483636 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -585.942153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972328 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.037 local terms energy: -155.596543 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -573.841419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471894 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.004 local terms energy: -150.354402 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -535.540722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.540722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909539 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.421 local terms energy: -142.178154 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -552.928878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.928878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326040 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -157.127 Base-Backbone interact. energy: 0.712 local terms energy: -135.493511 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -524.010692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760891 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -146.268 Base-Backbone interact. energy: 1.202 local terms energy: -122.994449 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.750 (S_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: 87 Temperature: 1.350000 Total energy: -509.066150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.066150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765776 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -139.088 Base-Backbone interact. energy: -1.381 local terms energy: -127.982195 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.794898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908569 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.002 local terms energy: -165.505687 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -603.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062151 (E_RNA) where: Base-Base interactions energy: -446.656 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -157.404754 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -604.867570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.265755 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.000 local terms energy: -163.156491 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.017 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: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -594.448079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717769 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -160.792052 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -585.912707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133958 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.028 local terms energy: -156.315796 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -574.658680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.977323 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.002 local terms energy: -147.962059 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.736 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -564.893410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.893410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137014 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.145 local terms energy: -147.888146 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.671 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: 88 Temperature: 1.250000 Total energy: -511.825004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.825004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363304 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -143.276 Base-Backbone interact. energy: 1.963 local terms energy: -128.601768 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -527.226786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.226786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621677 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -144.996 Base-Backbone interact. energy: 1.758 local terms energy: -132.707934 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -483.815227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.282068 (E_RNA) where: Base-Base interactions energy: -346.682 where: short stacking energy: -126.977 Base-Backbone interact. energy: 1.488 local terms energy: -141.088122 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -617.093769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.195447 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.002 local terms energy: -169.796020 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -625.395698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.395698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.611033 (E_RNA) where: Base-Base interactions energy: -457.589 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.041 local terms energy: -167.980936 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -603.565401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814664 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.001 local terms energy: -154.897818 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -601.723508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840932 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.240 local terms energy: -160.548816 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -584.402002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609312 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.049 local terms energy: -156.495085 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -586.403292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904171 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.573 local terms energy: -148.133940 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -558.192224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848898 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.205 local terms energy: -143.575467 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -524.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114589 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.072 local terms energy: -146.333361 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 2.376 (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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -499.449871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.449871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154660 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.402 local terms energy: -124.661612 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -489.000799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.536418 (E_RNA) where: Base-Base interactions energy: -377.093 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.532 local terms energy: -115.912101 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -612.773836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.773836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.955615 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.371230 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -607.880627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.975990 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.453060 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.465 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.270167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448407 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.001 local terms energy: -154.830444 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.641 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -603.741363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786362 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.124 local terms energy: -164.759596 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.111 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -584.668342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058865 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -155.496731 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -589.239458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511706 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.231 local terms energy: -155.203362 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -565.551660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016215 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -163.581 Base-Backbone interact. energy: 1.108 local terms energy: -141.015199 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -45.136 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -520.449479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493646 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -141.303 Base-Backbone interact. energy: 1.429 local terms energy: -134.772820 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 1.044 (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: 90 Temperature: 1.300000 Total energy: -492.832881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.193679 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.287 local terms energy: -122.831365 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -32.281 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -500.315797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.554412 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.134 local terms energy: -131.885865 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.137178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.137178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405945 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.000 local terms energy: -173.308309 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -619.006863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.006863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.183288 (E_RNA) where: Base-Base interactions energy: -447.082 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.000 local terms energy: -172.101160 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -597.529927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699037 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.421431 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.609 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: 91 Temperature: 1.050000 Total energy: -590.477274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750158 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.443596 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -46.527 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -599.301244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549251 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.204037 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.297 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -582.522396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.825351 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.002 local terms energy: -145.634841 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -558.721876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927738 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.133 local terms energy: -143.142895 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -517.465827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.465827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058750 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.233 local terms energy: -128.575654 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -498.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.827444 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.756 local terms energy: -122.495566 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 1.035 (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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -513.067391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.067391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745965 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -143.608 Base-Backbone interact. energy: -1.373 local terms energy: -134.893480 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -613.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059916 (E_RNA) where: Base-Base interactions energy: -448.698 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.000 local terms energy: -165.432738 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -611.671792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.671792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957072 (E_RNA) where: Base-Base interactions energy: -446.976 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.001 local terms energy: -164.980287 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.139 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -601.453333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771141 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -158.773470 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.621 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -585.196096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.196096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340438 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.133 local terms energy: -153.932651 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.524 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -588.755674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319546 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.002 local terms energy: -157.712716 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -583.229327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.112716 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.240 local terms energy: -154.226220 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -566.091871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390547 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.003 local terms energy: -150.613578 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.642 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: 92 Temperature: 1.250000 Total energy: -517.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245728 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -143.253 Base-Backbone interact. energy: 3.781 local terms energy: -138.433080 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 1.501 (S_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: 92 Temperature: 1.300000 Total energy: -508.676854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.637822 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -140.415 Base-Backbone interact. energy: 1.643 local terms energy: -122.419104 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -488.540389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.540389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.055544 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.886 local terms energy: -129.935350 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -622.383039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.383039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.395768 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.002 local terms energy: -173.251977 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -607.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687244 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.589 local terms energy: -166.453682 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -602.799287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041818 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.000 local terms energy: -154.216533 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -52.274 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -597.271482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625161 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.007 local terms energy: -163.097576 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -588.707281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349759 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.239 local terms energy: -164.944433 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -574.687178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095836 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.004 local terms energy: -143.061629 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.412 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -575.979726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305520 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.000 local terms energy: -152.784363 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.271 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -527.048124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760779 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.799 local terms energy: -139.856434 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -504.721078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.721078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149465 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.329 local terms energy: -131.498137 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -492.673745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.673745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.335774 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -131.779 Base-Backbone interact. energy: 0.665 local terms energy: -133.479350 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -625.401616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.401616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.469415 (E_RNA) where: Base-Base interactions energy: -457.404 where: short stacking energy: -178.863 Base-Backbone interact. energy: -0.122 local terms energy: -167.943736 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.696 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -620.140195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180937 (E_RNA) where: Base-Base interactions energy: -456.211 where: short stacking energy: -177.714 Base-Backbone interact. energy: -0.289 local terms energy: -163.680288 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.560 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -603.053639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856944 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.042 local terms energy: -169.938995 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -590.639190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.639190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075327 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.009 local terms energy: -162.021613 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.379 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -575.206111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.557077 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.007 local terms energy: -150.738047 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -591.601134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116531 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.243 local terms energy: -149.320996 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -572.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912907 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.002 local terms energy: -147.928265 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -522.101114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.101114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640614 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -150.158 Base-Backbone interact. energy: 2.604 local terms energy: -132.167185 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.770 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -503.913452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603478 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.837 local terms energy: -127.020434 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -500.832828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.844157 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -139.158 Base-Backbone interact. energy: 3.143 local terms energy: -136.811351 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 1.011 (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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -625.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.983933 (E_RNA) where: Base-Base interactions energy: -459.510 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.000 local terms energy: -166.473230 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -624.063175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.063175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.142141 (E_RNA) where: Base-Base interactions energy: -448.912 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.318 local terms energy: -175.590613 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -612.588688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.588688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779179 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.002 local terms energy: -167.505981 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -589.314202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385228 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.002 local terms energy: -152.388373 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -590.610319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114287 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.595219 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.149 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -579.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357898 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.244 local terms energy: -145.129930 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -573.369506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767807 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -163.281 Base-Backbone interact. energy: 0.316 local terms energy: -152.589336 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.063 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -528.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696749 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.028 local terms energy: -130.855611 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -499.516407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031243 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -135.955 Base-Backbone interact. energy: -1.367 local terms energy: -130.059903 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -436.111063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.111063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.043547 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -123.426 Base-Backbone interact. energy: 1.788 local terms energy: -119.739749 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 7.932 (S_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: -618.376609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.376609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.624570 (E_RNA) where: Base-Base interactions energy: -446.192 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.279 local terms energy: -172.153113 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.956 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -613.245270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366762 (E_RNA) where: Base-Base interactions energy: -449.180 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -164.186536 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.083826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302799 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.042 local terms energy: -157.452633 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -601.331461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436208 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -159.529209 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -599.045007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146576 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.298 local terms energy: -155.089552 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.741 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -588.740108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048114 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.002 local terms energy: -148.864478 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -506.869722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519292 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.679 local terms energy: -110.503293 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -572.432649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.084919 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.044 local terms energy: -144.668087 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.291 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -494.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704838 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -140.268 Base-Backbone interact. energy: 1.919 local terms energy: -118.802974 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -480.209895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.817208 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -144.618 Base-Backbone interact. energy: -1.180 local terms energy: -121.025277 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 2.607 (S_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: -618.770835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.770835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.072529 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.044 local terms energy: -167.228856 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -48.901 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.426553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575813 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.041 local terms energy: -160.303770 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -606.646219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027062 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.211 local terms energy: -163.493242 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -601.086634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.227277 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.007 local terms energy: -164.869049 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -47.809 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -592.853322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951338 (E_RNA) where: Base-Base interactions energy: -446.065 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.001 local terms energy: -146.885164 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -586.247115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612187 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -147.281614 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -499.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.985668 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.343 local terms energy: -119.362988 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.177 (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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -579.702075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108561 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.005 local terms energy: -157.199715 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -502.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587263 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -140.704 Base-Backbone interact. energy: 2.325 local terms energy: -131.351787 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -460.706643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.706643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.785557 (E_RNA) where: Base-Base interactions energy: -349.864 where: short stacking energy: -128.187 Base-Backbone interact. energy: -0.272 local terms energy: -114.649617 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 4.079 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.051521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144663 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.004 local terms energy: -162.721226 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -616.480192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.480192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.677507 (E_RNA) where: Base-Base interactions energy: -455.593 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.002 local terms energy: -161.083008 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -612.990201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.163723 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.133 local terms energy: -165.561314 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -52.699 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -600.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566374 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.005 local terms energy: -157.873733 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.097 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -583.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108947 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.280 local terms energy: -161.138044 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -581.822889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303872 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -164.286 Base-Backbone interact. energy: 0.029 local terms energy: -160.285606 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -573.283775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769887 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.239 local terms energy: -143.611290 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -50.286 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -521.114262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062162 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -140.407 Base-Backbone interact. energy: -1.622 local terms energy: -128.258057 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -518.160545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.160545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360116 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.791 local terms energy: -144.616889 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -501.045472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.045472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845478 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -138.812 Base-Backbone interact. energy: 0.890 local terms energy: -136.827091 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -611.974794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248705 (E_RNA) where: Base-Base interactions energy: -446.835 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.212 local terms energy: -166.816048 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -608.649425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.649425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.929553 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.588 local terms energy: -165.460360 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -610.491301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.491301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981001 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.586 local terms energy: -166.966140 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.580 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.941739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671778 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.013 local terms energy: -153.270424 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.730 (S_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: 99 Temperature: 1.100000 Total energy: -588.921331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.103879 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.003 local terms energy: -155.161499 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -586.914370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440287 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.001 local terms energy: -149.407065 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.249 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -589.092195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209149 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.002 local terms energy: -154.266137 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -530.361375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.361375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.145590 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -145.449 Base-Backbone interact. energy: 1.762 local terms energy: -138.090611 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -503.173397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.173397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592641 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -142.397 Base-Backbone interact. energy: 3.486 local terms energy: -109.657276 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -502.800832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.800832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966025 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.045 local terms energy: -125.498879 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -44.757 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -613.716732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017226 (E_RNA) where: Base-Base interactions energy: -457.534 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.401 local terms energy: -156.199001 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -607.685314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.925376 (E_RNA) where: Base-Base interactions energy: -451.145 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.049 local terms energy: -156.732070 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -599.454971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007847 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -152.556481 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -604.872723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996342 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.002 local terms energy: -161.111485 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.968 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -598.579602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.579602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816228 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.008 local terms energy: -161.846702 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -582.499832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628470 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.002 local terms energy: -143.244221 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -529.917076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.708234 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -136.641 Base-Backbone interact. energy: -1.162 local terms energy: -143.080806 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -578.365571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447882 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.001 local terms energy: -150.858929 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -499.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.162643 (E_RNA) where: Base-Base interactions energy: -380.096 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.849 local terms energy: -123.590514 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -504.343563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.261593 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.094 local terms energy: -126.349026 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -621.252169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.252169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.513162 (E_RNA) where: Base-Base interactions energy: -460.672 where: short stacking energy: -177.693 Base-Backbone interact. energy: -0.280 local terms energy: -160.609997 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660223 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.004 local terms energy: -160.379199 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.311 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: 101 Temperature: 1.000000 Total energy: -598.201540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594562 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.239 local terms energy: -165.737788 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -589.955366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628439 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.001 local terms energy: -154.283363 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.142 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -591.532231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.532231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000130 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.004 local terms energy: -160.081705 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -581.906541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133323 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.941093 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -517.054511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121392 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.681 local terms energy: -128.045168 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 1.067 (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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -572.854655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220962 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.293 local terms energy: -149.260356 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.472 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -526.980446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627134 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.507 local terms energy: -142.681215 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -496.070265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.248122 (E_RNA) where: Base-Base interactions energy: -372.085 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.125 local terms energy: -124.037933 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -623.940305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.940305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.086465 (E_RNA) where: Base-Base interactions energy: -463.731 where: short stacking energy: -178.918 Base-Backbone interact. energy: -0.001 local terms energy: -160.403827 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -612.092815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.101444 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.002 local terms energy: -158.291143 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -48.624 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -599.110859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.110859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.147231 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.639860 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.924 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -599.503344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638359 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.043 local terms energy: -153.429231 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -588.310634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613638 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.159 local terms energy: -153.802768 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -579.626974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944904 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.295 local terms energy: -148.688492 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.248 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -576.586279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088919 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.000 local terms energy: -151.826111 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -49.216 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: 102 Temperature: 1.250000 Total energy: -528.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424424 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.758 local terms energy: -129.904648 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -507.244067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.244067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473773 (E_RNA) where: Base-Base interactions energy: -377.855 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.475 local terms energy: -131.848320 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -473.566701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496126 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -130.815 Base-Backbone interact. energy: 0.135 local terms energy: -120.597530 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -40.039 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -620.084803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.084803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.246331 (E_RNA) where: Base-Base interactions energy: -457.226 where: short stacking energy: -177.979 Base-Backbone interact. energy: -0.002 local terms energy: -163.018447 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.797 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -605.096517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630789 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.658 local terms energy: -160.032245 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -603.053193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127558 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.980572 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -599.758129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154994 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.876088 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -585.828484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296822 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.013 local terms energy: -156.216568 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -593.685699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789214 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.001 local terms energy: -150.577093 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -47.739 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: 103 Temperature: 1.200000 Total energy: -580.356739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492762 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.000 local terms energy: -140.396143 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -511.135508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340548 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.414 local terms energy: -125.636607 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.205 (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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -511.186055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924312 (E_RNA) where: Base-Base interactions energy: -373.390 where: short stacking energy: -130.482 Base-Backbone interact. energy: 1.415 local terms energy: -139.949187 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.738 (S_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: 103 Temperature: 1.350000 Total energy: -486.214687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.358177 (E_RNA) where: Base-Base interactions energy: -361.645 where: short stacking energy: -139.293 Base-Backbone interact. energy: -1.183 local terms energy: -124.530393 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -614.812199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162377 (E_RNA) where: Base-Base interactions energy: -453.506 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.163 local terms energy: -161.493904 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -609.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112654 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.002 local terms energy: -163.542791 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -611.569517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.898720 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.002 local terms energy: -166.707773 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -593.798698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974395 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.000 local terms energy: -141.142470 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.919 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -600.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797846 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.629 local terms energy: -163.476480 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.927 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -586.445363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773336 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -149.711201 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -579.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785925 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -150.994462 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -521.285684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754140 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.222 local terms energy: -144.488083 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -520.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.774874 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.865 local terms energy: -141.783691 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -503.857312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933357 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.409 local terms energy: -131.085418 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.823217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.228910 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.007 local terms energy: -168.382254 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -609.936413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023155 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.000 local terms energy: -163.984989 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -614.706528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.706528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788677 (E_RNA) where: Base-Base interactions energy: -447.054 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.000 local terms energy: -167.914688 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -603.032612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169337 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.003 local terms energy: -159.576218 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.906 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -595.003613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.003613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106540 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.000 local terms energy: -159.140836 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -579.265789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576939 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.003 local terms energy: -146.187474 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -46.913 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -580.459871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997840 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.125 local terms energy: -151.593823 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -513.977149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.685673 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.918 local terms energy: -135.469885 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.709 (S_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: 105 Temperature: 1.300000 Total energy: -517.480152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.480152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526839 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.863 local terms energy: -120.828125 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 1.047 (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: 105 Temperature: 1.350000 Total energy: -493.881330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.881330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.095133 (E_RNA) where: Base-Base interactions energy: -363.713 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.415 local terms energy: -138.967113 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 9.214 (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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -616.985041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143813 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -170.799791 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -51.300 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -612.238841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339110 (E_RNA) where: Base-Base interactions energy: -446.064 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.000 local terms energy: -166.947007 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -605.468551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587267 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.004 local terms energy: -161.501017 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -597.317066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591322 (E_RNA) where: Base-Base interactions energy: -452.743 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.001 local terms energy: -144.847411 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.959 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -594.309313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.712873 (E_RNA) where: Base-Base interactions energy: -439.432 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.017 local terms energy: -155.263896 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -583.121683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299045 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.004 local terms energy: -149.791682 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -49.335 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: 106 Temperature: 1.200000 Total energy: -591.373235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.373235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163177 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.001 local terms energy: -163.296720 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -515.210391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.772143 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -151.812 Base-Backbone interact. energy: 2.321 local terms energy: -128.687536 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -553.799614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467188 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.166 local terms energy: -131.722254 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.668 (S_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: 106 Temperature: 1.350000 Total energy: -523.608152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.608152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.836638 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.008 local terms energy: -120.895329 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.228 (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: 107 Temperature: 0.900000 Total energy: -617.098009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.098009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.273542 (E_RNA) where: Base-Base interactions energy: -448.011 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.009 local terms energy: -169.253337 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.944 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.584145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678360 (E_RNA) where: Base-Base interactions energy: -457.500 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.004 local terms energy: -149.897023 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -610.021181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.150248 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.001 local terms energy: -163.120729 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.990 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: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -601.996244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161817 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.280 local terms energy: -161.465382 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.826 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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -587.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132734 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.162 local terms energy: -151.190215 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -589.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229654 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.002 local terms energy: -152.443658 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -572.028061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334889 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.002 local terms energy: -146.074872 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -552.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422788 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -163.397 Base-Backbone interact. energy: 2.001 local terms energy: -135.162955 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -48.971 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -503.849270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.849270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766564 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.232 local terms energy: -136.002457 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.917 (S_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: 107 Temperature: 1.350000 Total energy: -516.553357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.553357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298605 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.742 local terms energy: -124.178175 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -623.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.243553 (E_RNA) where: Base-Base interactions energy: -454.105 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.001 local terms energy: -169.746407 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -605.817454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.385330 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.000 local terms energy: -159.483225 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.438227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609541 (E_RNA) where: Base-Base interactions energy: -445.877 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.002 local terms energy: -155.730888 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.778 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -603.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020230 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.001 local terms energy: -163.275473 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -591.466504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852533 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.125 local terms energy: -149.204265 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -582.679932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230584 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.002 local terms energy: -156.513139 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.551 (S_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: 108 Temperature: 1.200000 Total energy: -581.217027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933244 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.115 local terms energy: -156.241414 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.716 (S_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: 108 Temperature: 1.250000 Total energy: -550.037878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577629 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.005 local terms energy: -137.247919 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -44.935 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -521.450911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.450911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.869447 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.710 local terms energy: -136.000457 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -516.336227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.336227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695033 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -149.588 Base-Backbone interact. energy: 0.593 local terms energy: -126.408277 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -620.339192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.339192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.540735 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.000 local terms energy: -172.651433 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -612.532765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725362 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.003 local terms energy: -166.694070 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -602.334619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.679292 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.002 local terms energy: -157.236808 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.419 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -597.945763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315716 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.125 local terms energy: -154.567277 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.438 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -586.497872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686400 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.000 local terms energy: -149.259595 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -590.825371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417698 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.003 local terms energy: -160.210306 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -563.568838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982931 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.251 local terms energy: -138.081073 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -565.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.342842 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.115 local terms energy: -140.240305 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -511.883738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.883738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679349 (E_RNA) where: Base-Base interactions energy: -378.457 where: short stacking energy: -142.307 Base-Backbone interact. energy: 4.124 local terms energy: -138.345937 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.796 (S_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: 109 Temperature: 1.350000 Total energy: -511.827525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.240260 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -149.244 Base-Backbone interact. energy: 6.754 local terms energy: -118.326415 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -37.828 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -619.904323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.904323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.148428 (E_RNA) where: Base-Base interactions energy: -460.210 where: short stacking energy: -180.714 Base-Backbone interact. energy: -0.163 local terms energy: -159.775016 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -613.939312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318041 (E_RNA) where: Base-Base interactions energy: -457.202 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.004 local terms energy: -157.263234 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -607.404805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813950 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.003 local terms energy: -166.479932 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.648 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: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.518142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.518142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.765805 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.327333 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -595.390282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515594 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.001 local terms energy: -160.864071 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.648 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -582.761468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907878 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.449 local terms energy: -151.192059 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -566.799279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050504 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.000 local terms energy: -139.587444 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -571.821700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130665 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -168.607 Base-Backbone interact. energy: 1.194 local terms energy: -141.757037 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -525.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161650 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -146.371 Base-Backbone interact. energy: 4.355 local terms energy: -145.591374 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -491.689198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734819 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -135.097 Base-Backbone interact. energy: 1.616 local terms energy: -129.566184 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 5.046 (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: 111 Temperature: 0.900000 Total energy: -616.339718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.339718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.712401 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.001 local terms energy: -160.475706 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -608.665024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.665024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747060 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.041 local terms energy: -162.347312 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.372 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -601.394395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133111 (E_RNA) where: Base-Base interactions energy: -441.166 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.001 local terms energy: -161.190735 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -607.836221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885112 (E_RNA) where: Base-Base interactions energy: -454.727 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.003 local terms energy: -153.155627 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.071 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -599.841791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.147721 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.254 local terms energy: -169.755414 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -578.558218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824060 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.028 local terms energy: -145.553238 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -567.178056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327313 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -150.147 Base-Backbone interact. energy: 0.100 local terms energy: -151.770421 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.125 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -567.211545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.211545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527544 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.342 local terms energy: -151.216841 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.530 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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -526.012931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.012931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.294553 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -148.051 Base-Backbone interact. energy: 6.793 local terms energy: -140.085925 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -492.654830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.388568 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -144.038 Base-Backbone interact. energy: 5.316 local terms energy: -117.638175 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -621.114134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.114134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.290837 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.001 local terms energy: -176.448404 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.262 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -604.691572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859627 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.629 local terms energy: -162.941673 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -593.172728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347403 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.002 local terms energy: -146.008601 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -606.855488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.048863 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.001 local terms energy: -168.355605 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -590.585328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737192 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -169.226 Base-Backbone interact. energy: 0.239 local terms energy: -152.688286 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -576.515668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654545 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.001 local terms energy: -142.530295 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -576.935788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157803 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.009 local terms energy: -146.831164 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -566.160338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329731 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.282 local terms energy: -144.303729 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -514.942489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.942489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872903 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.985 local terms energy: -148.044752 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -506.139675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.139675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970932 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -138.064 Base-Backbone interact. energy: 3.971 local terms energy: -127.082087 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -625.526265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.526265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.787832 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.001 local terms energy: -169.683459 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.454 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -610.912634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.240868 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.000 local terms energy: -164.279656 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.179 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -608.078759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168048 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -164.091181 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -606.407657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.407657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735982 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.000 local terms energy: -167.935721 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -50.734 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -586.865315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144638 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.044 local terms energy: -148.368542 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.518 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -586.948792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.948792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367627 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.003 local terms energy: -156.631766 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -576.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280455 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.138 local terms energy: -145.581399 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.279 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -577.574255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181227 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -151.334470 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.673 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -516.211214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.211214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.347936 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -145.923 Base-Backbone interact. energy: -1.152 local terms energy: -132.046760 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -506.816655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942200 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.630 local terms energy: -121.177385 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 1.126 (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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -611.597883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.692554 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.042 local terms energy: -156.979544 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -614.775767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.775767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872449 (E_RNA) where: Base-Base interactions energy: -451.518 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.000 local terms energy: -163.354402 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -601.939916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.040414 (E_RNA) where: Base-Base interactions energy: -448.648 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.043 local terms energy: -153.350252 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.447 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: 114 Temperature: 1.050000 Total energy: -599.486861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119921 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.001 local terms energy: -165.726237 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -595.048386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187557 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -153.278494 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.192 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -578.897021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357566 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -157.506 Base-Backbone interact. energy: 0.016 local terms energy: -156.239409 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -579.459678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817108 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.686016 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -565.638013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670390 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.001 local terms energy: -135.999245 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -514.285321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581425 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -132.884 Base-Backbone interact. energy: 2.006 local terms energy: -137.831925 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -37.961 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -521.172303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.172303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239923 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -149.736 Base-Backbone interact. energy: 1.457 local terms energy: -129.295063 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.068 (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: 115 Temperature: 0.900000 Total energy: -621.287276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.287276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.701905 (E_RNA) where: Base-Base interactions energy: -450.316 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.001 local terms energy: -171.384886 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -626.308731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.308731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.467174 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.013 local terms energy: -177.742883 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.295 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -609.749659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.749659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057123 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.003 local terms energy: -158.304421 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -609.020466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149469 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.001 local terms energy: -164.814656 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.836 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -594.933926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244917 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.000 local terms energy: -159.067841 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.147 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -582.684864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957306 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.012 local terms energy: -158.776287 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -45.867 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -574.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.496901 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -143.500907 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -49.566 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -558.087225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913130 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.004 local terms energy: -145.398819 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.826 (S_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: 115 Temperature: 1.300000 Total energy: -511.985545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.985545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.618926 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -141.539 Base-Backbone interact. energy: 1.373 local terms energy: -131.884105 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -519.909383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.447271 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -149.445 Base-Backbone interact. energy: 1.549 local terms energy: -120.194590 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -619.865890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.865890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.917838 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.000 local terms energy: -170.355955 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -51.865 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: 116 Temperature: 0.950000 Total energy: -615.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460622 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.000 local terms energy: -170.443443 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -610.205446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.410967 (E_RNA) where: Base-Base interactions energy: -450.069 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.002 local terms energy: -160.339777 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -595.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909656 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.003 local terms energy: -160.484559 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -593.058691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420852 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -158.113337 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -49.811 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -592.425366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.638886 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.087 local terms energy: -163.227140 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -575.597184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257039 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.004 local terms energy: -155.917882 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -555.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345456 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.105 local terms energy: -141.448561 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -528.961051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129783 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -145.979 Base-Backbone interact. energy: 4.533 local terms energy: -129.913122 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -477.732789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.732789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.973550 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -132.777 Base-Backbone interact. energy: 2.764 local terms energy: -122.480069 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 4.241 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -619.034544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.034544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.340059 (E_RNA) where: Base-Base interactions energy: -455.592 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.160 local terms energy: -163.588751 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -603.079436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780286 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.008 local terms energy: -163.474151 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -607.039125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470606 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.002 local terms energy: -169.139533 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -598.339407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409574 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.122 local terms energy: -148.197376 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -598.960869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077409 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.013 local terms energy: -164.188729 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -580.313868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.421740 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.002 local terms energy: -147.766250 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -46.921 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -576.799426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431876 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.124 local terms energy: -136.155253 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -569.336870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061207 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -166.420 Base-Backbone interact. energy: 0.490 local terms energy: -149.248864 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -521.411041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.436315 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -148.742 Base-Backbone interact. energy: 2.232 local terms energy: -128.642379 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -487.201236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.897788 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -140.512 Base-Backbone interact. energy: 0.494 local terms energy: -105.820189 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -34.688 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.833555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.833555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971586 (E_RNA) where: Base-Base interactions energy: -452.432 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.001 local terms energy: -159.537747 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -605.623664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731149 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -172.317862 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -604.518282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642251 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.001 local terms energy: -161.463879 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.021 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -597.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824780 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.137568 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -574.699821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874052 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.044 local terms energy: -145.414894 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -590.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005116 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.006 local terms energy: -160.514203 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -571.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884096 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -142.396345 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -578.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473273 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -153.608199 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.852 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -518.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225285 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.625 local terms energy: -136.320912 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -507.167848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.167848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975661 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.307 local terms energy: -137.993480 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -614.851625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.036779 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.042 local terms energy: -168.491962 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -620.430571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.430571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.758780 (E_RNA) where: Base-Base interactions energy: -459.682 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.076401 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.728 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -611.377550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.377550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514014 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.001 local terms energy: -167.307820 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.395 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -590.449166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873050 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.166 local terms energy: -150.297776 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.993 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -588.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276965 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.193027 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -602.128613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.128613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494005 (E_RNA) where: Base-Base interactions energy: -452.382 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.000 local terms energy: -150.111900 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -586.867066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066341 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.014 local terms energy: -157.745720 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.855 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -570.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028379 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.004 local terms energy: -152.628064 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -516.313384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.313384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109612 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -146.568 Base-Backbone interact. energy: 0.599 local terms energy: -129.225041 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.796 (S_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: 119 Temperature: 1.350000 Total energy: -508.542909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.542909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.302093 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -146.555 Base-Backbone interact. energy: 6.981 local terms energy: -127.883678 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -609.193800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.193800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313621 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.000 local terms energy: -161.553524 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -608.276296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457159 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.231265 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.735 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: 120 Temperature: 1.000000 Total energy: -596.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536965 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.003 local terms energy: -151.958053 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.796 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -599.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043788 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.167 local terms energy: -158.796239 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -593.121778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820676 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.239 local terms energy: -157.169770 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -580.972079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307134 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.059 local terms energy: -145.862029 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -576.080204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594809 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.009 local terms energy: -144.834790 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -567.860621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149352 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.002 local terms energy: -142.964098 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -523.725090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623316 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -132.449 Base-Backbone interact. energy: 2.088 local terms energy: -139.553791 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.898 (S_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: 120 Temperature: 1.350000 Total energy: -499.557293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381917 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -138.438 Base-Backbone interact. energy: 4.452 local terms energy: -127.993386 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -613.455921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.651853 (E_RNA) where: Base-Base interactions energy: -450.784 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.178 local terms energy: -162.690183 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -611.100279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249544 (E_RNA) where: Base-Base interactions energy: -457.448 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.001 local terms energy: -153.800171 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.610 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -593.769634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155764 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.243 local terms energy: -149.814756 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -603.985517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065197 (E_RNA) where: Base-Base interactions energy: -450.384 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.241 local terms energy: -153.440843 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -587.568542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098091 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.012 local terms energy: -144.211035 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.737 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -580.169114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.169114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369694 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.051 local terms energy: -154.418041 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.158 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -584.494416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646250 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.001 local terms energy: -146.144509 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -571.210541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866931 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.529 local terms energy: -151.641580 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -524.097056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.097056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181760 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -144.197 Base-Backbone interact. energy: 6.743 local terms energy: -141.535588 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -503.538910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.538910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.923285 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -140.172 Base-Backbone interact. energy: 2.720 local terms energy: -135.555668 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -617.670959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.670959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734412 (E_RNA) where: Base-Base interactions energy: -451.961 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.000 local terms energy: -165.773011 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -603.152953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666257 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.241 local terms energy: -161.738582 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -604.615126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.615126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929868 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.000 local terms energy: -157.191322 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -594.084451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291523 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -155.065145 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.698 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -593.231164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491722 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.002 local terms energy: -164.715002 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -575.754696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074975 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.530 local terms energy: -149.783474 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -568.713720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966876 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.003 local terms energy: -137.478383 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -565.525486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861593 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.011 local terms energy: -145.822366 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -510.648080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.648080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226547 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -146.321 Base-Backbone interact. energy: 3.948 local terms energy: -126.688046 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -495.743276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.743276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705984 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -143.026 Base-Backbone interact. energy: 0.091 local terms energy: -126.996810 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -613.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.843336 (E_RNA) where: Base-Base interactions energy: -454.801 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.001 local terms energy: -159.041716 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -612.817748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873571 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.000 local terms energy: -163.118141 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -593.457387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694683 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.000 local terms energy: -157.110195 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -607.869196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227960 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.686198 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -585.040770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844166 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.132522 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -575.034270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139079 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.000 local terms energy: -147.305956 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.467 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -568.050371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270217 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.004 local terms energy: -142.727436 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -511.313520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.313520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.936491 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.257 local terms energy: -136.207405 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 5.623 (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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -560.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356617 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.752 local terms energy: -148.640856 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -505.220124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388821 (E_RNA) where: Base-Base interactions energy: -366.580 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.861 local terms energy: -138.948420 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 1.169 (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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -621.146479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.146479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.538556 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.130 local terms energy: -167.363028 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.189 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -605.975929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135133 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.001 local terms energy: -158.940886 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -611.934131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.934131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.986397 (E_RNA) where: Base-Base interactions energy: -446.869 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.116311 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -596.736149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841834 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -153.413398 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -589.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379090 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -165.795 Base-Backbone interact. energy: 0.163 local terms energy: -152.245550 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -588.416716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586415 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.000 local terms energy: -157.703873 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -563.745170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155822 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.123 local terms energy: -146.769200 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -44.963 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -527.527553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.527553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699525 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -134.260 Base-Backbone interact. energy: 1.407 local terms energy: -139.318951 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -561.336773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186661 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.004 local terms energy: -140.182965 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -50.216 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -520.491388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895189 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -149.016 Base-Backbone interact. energy: 2.763 local terms energy: -127.874418 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -618.901076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.901076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.388707 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -177.667 Base-Backbone interact. energy: -0.001 local terms energy: -166.574776 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.378 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -613.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288095 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.000 local terms energy: -168.489149 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -601.547481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005866 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.001 local terms energy: -162.260819 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.245 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -603.874667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.991071 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.001 local terms energy: -157.328891 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -585.244405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768190 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.002 local terms energy: -155.779398 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -576.989895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187976 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.576 local terms energy: -147.961955 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -571.904611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430376 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.117 local terms energy: -140.413413 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.955 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -558.313431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.467373 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.068 local terms energy: -139.832671 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.168 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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -501.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.401125 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -137.086 Base-Backbone interact. energy: 7.207 local terms energy: -136.011757 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.243 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -519.183513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.183513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.011329 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -150.794 Base-Backbone interact. energy: 4.175 local terms energy: -131.638369 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -617.323732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.739940 (E_RNA) where: Base-Base interactions energy: -452.282 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.001 local terms energy: -165.456958 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.375 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -609.471885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.471885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978827 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.156 local terms energy: -162.900118 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -611.071068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244793 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.001 local terms energy: -167.491880 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.340 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -593.939912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201804 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.300 local terms energy: -155.533978 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -584.187718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476819 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.001 local terms energy: -152.218260 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -581.403373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965915 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.004 local terms energy: -144.847443 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -567.349968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686971 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.421 local terms energy: -138.808123 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -46.319 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -580.830397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302772 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.004 local terms energy: -144.421632 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -530.891851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.891851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.789080 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -149.366 Base-Backbone interact. energy: 1.028 local terms energy: -132.362895 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -509.672136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.672136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136110 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -139.861 Base-Backbone interact. energy: -1.593 local terms energy: -129.243722 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -621.414970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.414970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.576040 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.003 local terms energy: -173.564154 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -607.282533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.282533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451585 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.150483 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -611.209867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.209867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271647 (E_RNA) where: Base-Base interactions energy: -447.776 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.331 local terms energy: -163.165516 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -600.298684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585003 (E_RNA) where: Base-Base interactions energy: -449.708 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.043 local terms energy: -150.833633 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -591.483842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594256 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.002 local terms energy: -155.450336 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.816 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -568.041043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638849 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.028 local terms energy: -140.971601 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.678 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -555.767260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057656 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.593 local terms energy: -153.426334 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -577.674585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287723 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.290 local terms energy: -154.636312 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -524.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309107 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -146.725 Base-Backbone interact. energy: 1.707 local terms energy: -133.364776 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -502.117296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.117296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738372 (E_RNA) where: Base-Base interactions energy: -372.136 where: short stacking energy: -131.517 Base-Backbone interact. energy: 0.151 local terms energy: -130.753868 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -618.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862232 (E_RNA) where: Base-Base interactions energy: -445.829 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.002 local terms energy: -173.032084 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -52.299 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -612.355261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.638505 (E_RNA) where: Base-Base interactions energy: -446.922 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.122 local terms energy: -165.595167 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -606.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748982 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.125 local terms energy: -159.396230 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -597.361436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.361436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591553 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.130 local terms energy: -165.045322 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -601.463665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535345 (E_RNA) where: Base-Base interactions energy: -440.721 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.000 local terms energy: -160.814055 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -573.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462250 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.579 local terms energy: -148.273151 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -581.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726111 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.000 local terms energy: -142.760656 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.037 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: 128 Temperature: 1.250000 Total energy: -557.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532371 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.158 local terms energy: -146.691272 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -509.023059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.023059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897801 (E_RNA) where: Base-Base interactions energy: -386.697 where: short stacking energy: -137.378 Base-Backbone interact. energy: 7.400 local terms energy: -130.600667 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -518.905310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.905310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.143248 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -144.847 Base-Backbone interact. energy: -1.155 local terms energy: -128.628091 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 3.238 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -616.353914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.353914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484170 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.001 local terms energy: -167.193668 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -601.295287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354626 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -166.272115 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -604.089921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346719 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.181 local terms energy: -165.768682 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -590.179494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712728 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.002 local terms energy: -153.231015 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -588.278645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732821 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.001 local terms energy: -152.906925 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -584.260532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554492 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.282 local terms energy: -153.208075 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -578.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420854 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -150.565312 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -587.243071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361063 (E_RNA) where: Base-Base interactions energy: -432.141 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.241 local terms energy: -154.978586 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.482 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -511.919678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.877577 (E_RNA) where: Base-Base interactions energy: -392.534 where: short stacking energy: -147.870 Base-Backbone interact. energy: 0.949 local terms energy: -121.293022 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -39.529 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -513.351349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.351349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.569638 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.425 local terms energy: -143.504642 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.309561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436624 (E_RNA) where: Base-Base interactions energy: -452.183 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.003 local terms energy: -161.944806 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -606.825142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299151 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.004 local terms energy: -167.173237 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -600.218770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400108 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.042 local terms energy: -160.712134 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -599.724317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948733 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -162.814882 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.894 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -590.379595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927465 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.000 local terms energy: -158.071507 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -589.689448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753176 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.017 local terms energy: -153.553115 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.465 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -576.961548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263188 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.004 local terms energy: -148.363120 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -570.259673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570768 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.240 local terms energy: -147.313396 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -50.566 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -542.361492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031870 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -155.871 Base-Backbone interact. energy: 4.384 local terms energy: -139.115591 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.670 (S_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: 130 Temperature: 1.350000 Total energy: -506.945088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893378 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.531 local terms energy: -141.136900 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.160194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.247988 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.836530 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -613.807290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.042623 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.000 local terms energy: -162.916507 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455421 (E_RNA) where: Base-Base interactions energy: -449.456 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.002 local terms energy: -148.998033 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -607.524511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697510 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.125 local terms energy: -157.956959 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.255753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.255753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704329 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.002 local terms energy: -145.944080 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -582.647233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.015147 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -145.217257 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -48.559 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -583.858178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015304 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.002 local terms energy: -149.740743 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.543 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -571.312009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886024 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.002 local terms energy: -154.675307 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -515.770251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.770251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392377 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -145.458 Base-Backbone interact. energy: 4.734 local terms energy: -133.113695 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -504.046886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.046886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.029942 (E_RNA) where: Base-Base interactions energy: -372.442 where: short stacking energy: -132.035 Base-Backbone interact. energy: 0.425 local terms energy: -134.012782 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -614.812789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.318768 (E_RNA) where: Base-Base interactions energy: -448.143 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.358 local terms energy: -168.264238 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -612.816268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.816268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.994358 (E_RNA) where: Base-Base interactions energy: -448.903 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.002 local terms energy: -165.494083 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -608.148619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.148619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385691 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.421 local terms energy: -165.567314 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -599.953739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115865 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.043 local terms energy: -167.897684 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -52.074 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -581.977289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104293 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.026 local terms energy: -147.315826 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -582.099906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.099906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408725 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.128 local terms energy: -149.366571 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -590.023404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329343 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -162.121402 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -576.888305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096595 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.001 local terms energy: -151.379596 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.014 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: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -508.720645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.720645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.540428 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -140.639 Base-Backbone interact. energy: 0.533 local terms energy: -130.221958 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 5.820 (S_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: 132 Temperature: 1.350000 Total energy: -520.017895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.017895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.413648 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -147.779 Base-Backbone interact. energy: 0.080 local terms energy: -121.402233 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -620.212925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.212925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.441527 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.291 local terms energy: -172.604474 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -610.537045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.537045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610033 (E_RNA) where: Base-Base interactions energy: -452.873 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.005 local terms energy: -158.238691 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -611.550096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725945 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.001 local terms energy: -163.913424 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -602.700538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119742 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.197 local terms energy: -157.698733 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -584.683877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966567 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -143.413791 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -587.047567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344026 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.002 local terms energy: -147.227682 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -49.075 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -573.595004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900430 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.042 local terms energy: -151.656621 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -561.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888074 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.281 local terms energy: -146.309948 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -504.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.046893 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.856 local terms energy: -122.241355 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -517.913202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.913202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301029 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -139.774 Base-Backbone interact. energy: 4.317 local terms energy: -129.275092 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -621.085902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.085902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.224961 (E_RNA) where: Base-Base interactions energy: -455.873 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.574 local terms energy: -164.777240 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.759 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -611.247593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.247593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.329398 (E_RNA) where: Base-Base interactions energy: -452.724 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.838430 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -601.201973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453454 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.003 local terms energy: -157.499625 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.090 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: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -595.064205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.064205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237901 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.002 local terms energy: -160.603936 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -588.689642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921268 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.002 local terms energy: -152.370099 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.897 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -580.436215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675612 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.001 local terms energy: -148.709853 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -575.329212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377288 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.575 local terms energy: -142.198715 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -562.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993100 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.044 local terms energy: -133.789894 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -521.806338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519241 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.344 local terms energy: -131.284645 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.056 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -503.515566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586107 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -132.870 Base-Backbone interact. energy: -1.017 local terms energy: -133.639728 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.876791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.088906 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.001 local terms energy: -162.802537 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -619.017304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.017304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.075428 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -174.947 Base-Backbone interact. energy: -0.001 local terms energy: -169.229721 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.532 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -593.446589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602302 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.001 local terms energy: -155.270927 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.391 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -595.351746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649456 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.003 local terms energy: -150.848575 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -50.763 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -597.137872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514701 (E_RNA) where: Base-Base interactions energy: -443.236 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.000 local terms energy: -154.278763 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.150275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281664 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.165 local terms energy: -150.696821 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -583.098138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307282 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.000 local terms energy: -156.204812 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.494 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -573.574619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144246 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -150.431664 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -511.945589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.945589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.112580 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -137.361 Base-Backbone interact. energy: 2.419 local terms energy: -130.060049 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -506.535641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.835429 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -129.953 Base-Backbone interact. energy: -1.829 local terms energy: -135.377828 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -612.166834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351849 (E_RNA) where: Base-Base interactions energy: -447.803 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.001 local terms energy: -164.547446 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -608.701394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.701394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315128 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.000 local terms energy: -170.172651 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.614 (S_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: 136 Temperature: 1.000000 Total energy: -603.662104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.662104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047110 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.001 local terms energy: -169.267858 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -595.335445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624756 (E_RNA) where: Base-Base interactions energy: -450.596 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.001 local terms energy: -145.027971 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -592.161291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730782 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.002 local terms energy: -156.948535 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -565.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.701876 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -161.596 Base-Backbone interact. energy: 0.138 local terms energy: -141.721958 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -581.018499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334133 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.009 local terms energy: -144.548276 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -578.337108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.337108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625298 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.486 local terms energy: -149.435519 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -48.834 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -505.857339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.857339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.528095 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -145.743 Base-Backbone interact. energy: 5.118 local terms energy: -123.049671 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.671 (S_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: 136 Temperature: 1.350000 Total energy: -491.452254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.452254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.493610 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -125.830 Base-Backbone interact. energy: 3.421 local terms energy: -138.729851 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -616.538953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.726449 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -175.251 Base-Backbone interact. energy: -0.001 local terms energy: -165.380324 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -608.228043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.228043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435267 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.004 local terms energy: -167.236879 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.659 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -604.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858841 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.041 local terms energy: -160.353509 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.918 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: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -598.924239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486182 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.004 local terms energy: -164.132585 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -590.835761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331979 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.009 local terms energy: -158.074189 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -564.020336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212384 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.030 local terms energy: -142.140213 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -576.809837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366495 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.278097 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -558.253073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177591 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.010 local terms energy: -137.827065 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -533.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.883376 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -156.681 Base-Backbone interact. energy: 0.616 local terms energy: -129.664757 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -40.539 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -472.747941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197595 (E_RNA) where: Base-Base interactions energy: -351.752 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.796 local terms energy: -125.649735 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 5.450 (S_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: 138 Temperature: 0.900000 Total energy: -616.049616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.374839 (E_RNA) where: Base-Base interactions energy: -453.410 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.168 local terms energy: -162.796793 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -612.407743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670146 (E_RNA) where: Base-Base interactions energy: -459.931 where: short stacking energy: -180.112 Base-Backbone interact. energy: -0.001 local terms energy: -152.738148 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -600.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259748 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.017 local terms energy: -155.283653 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.126 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -598.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377623 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.042 local terms energy: -152.548154 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.040 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -592.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316264 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.010 local terms energy: -151.002757 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -569.806270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281505 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.025 local terms energy: -152.259281 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -576.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846935 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.005 local terms energy: -146.128557 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -48.660 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -555.987113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571511 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -160.229 Base-Backbone interact. energy: 1.034 local terms energy: -132.115586 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -502.477443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.477443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.308664 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -133.955 Base-Backbone interact. energy: 5.491 local terms energy: -125.296508 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -516.108294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536575 (E_RNA) where: Base-Base interactions energy: -388.921 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.390 local terms energy: -127.225751 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -617.992286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.992286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.147966 (E_RNA) where: Base-Base interactions energy: -454.326 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.000 local terms energy: -163.821781 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.796 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -611.394699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549354 (E_RNA) where: Base-Base interactions energy: -452.993 where: short stacking energy: -177.731 Base-Backbone interact. energy: -0.001 local terms energy: -158.555789 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -589.651773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756994 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.007 local terms energy: -159.296826 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -45.009 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -592.834562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048811 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -150.648566 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -591.448868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496372 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.048 local terms energy: -145.415139 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -46.730 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: 139 Temperature: 1.150000 Total energy: -578.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066626 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.217 local terms energy: -147.781896 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -581.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519094 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.013 local terms energy: -154.890062 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -522.398589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438946 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.746 local terms energy: -138.194979 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 4.040 (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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -561.769996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446994 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.006 local terms energy: -148.207326 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -518.469899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.859063 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -148.076 Base-Backbone interact. energy: 0.438 local terms energy: -123.984425 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -612.665154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.665154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.900986 (E_RNA) where: Base-Base interactions energy: -455.007 where: short stacking energy: -176.912 Base-Backbone interact. energy: -0.002 local terms energy: -157.892136 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -619.101604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.101604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.285078 (E_RNA) where: Base-Base interactions energy: -449.350 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -169.934194 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -51.711 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -615.924953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.924953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.117513 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.279 local terms energy: -166.813416 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -584.275533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501613 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.198 local terms energy: -148.351848 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -592.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650289 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.211 local terms energy: -161.198785 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.780 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: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -589.349084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893263 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.160 local terms energy: -148.837461 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -571.506165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.761340 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.001 local terms energy: -147.929523 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.965 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -508.438544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.711946 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -137.444 Base-Backbone interact. energy: -1.366 local terms energy: -137.827781 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -525.890704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.890704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.102730 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -141.836 Base-Backbone interact. energy: 3.696 local terms energy: -138.038267 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -41.779 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -530.083282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.083282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355258 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.024 local terms energy: -129.332409 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -621.180757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.180757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.405430 (E_RNA) where: Base-Base interactions energy: -457.212 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.001 local terms energy: -164.192142 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.919 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.943924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517032 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.000 local terms energy: -162.905528 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.410 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -609.253415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.253415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.590012 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.001 local terms energy: -163.426318 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -53.061 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -593.574063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667656 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.004 local terms energy: -152.369129 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -601.184555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327516 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -169.274 Base-Backbone interact. energy: 0.001 local terms energy: -157.158763 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.028 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -586.314638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478402 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.172036 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.693 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -576.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689332 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.007 local terms energy: -148.349504 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.358 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -538.049087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687742 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -152.196 Base-Backbone interact. energy: 1.212 local terms energy: -137.940312 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -512.267747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.267747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.900483 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.640 local terms energy: -123.149544 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 3.633 (S_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: 141 Temperature: 1.350000 Total energy: -556.124197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.124197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535994 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.003 local terms energy: -143.410922 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -619.206519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.206519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394550 (E_RNA) where: Base-Base interactions energy: -449.645 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.011 local terms energy: -169.884253 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -611.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.121473 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.003 local terms energy: -168.507665 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -607.154695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292875 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.196068 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -607.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.983246 (E_RNA) where: Base-Base interactions energy: -449.913 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.000 local terms energy: -158.070070 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -601.616523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840596 (E_RNA) where: Base-Base interactions energy: -449.195 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.001 local terms energy: -152.644639 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -580.171371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272284 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.013 local terms energy: -145.533466 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.139 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -550.359064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709743 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -155.098 Base-Backbone interact. energy: 2.050 local terms energy: -138.878118 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -571.995509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437183 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.043 local terms energy: -147.604970 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -47.871 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -554.263251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.831061 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.124 local terms energy: -147.031191 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -483.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.018924 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.360 local terms energy: -117.957531 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.898 (S_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: 143 Temperature: 0.900000 Total energy: -615.330130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.330130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.501454 (E_RNA) where: Base-Base interactions energy: -456.451 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.008 local terms energy: -159.042251 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -50.691 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -618.542774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.542774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.763101 (E_RNA) where: Base-Base interactions energy: -453.703 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.000 local terms energy: -165.060092 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -52.688 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -610.728274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.899530 (E_RNA) where: Base-Base interactions energy: -452.814 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.001 local terms energy: -158.083980 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.387 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -599.078034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169761 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.000 local terms energy: -162.642175 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -572.166062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518478 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.002 local terms energy: -144.922732 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.030 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: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -557.685084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092311 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -153.691 Base-Backbone interact. energy: 0.399 local terms energy: -148.230206 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -578.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528736 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.574 local terms energy: -144.713349 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.519 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -560.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617233 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -149.903886 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -569.814274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115827 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -149.962047 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.989 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -505.982521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.073822 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.948 local terms energy: -129.619038 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -613.774164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.774164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.842093 (E_RNA) where: Base-Base interactions energy: -451.855 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.003 local terms energy: -161.984763 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.651 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.805248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.073202 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.418 local terms energy: -164.402137 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.555 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -601.085533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382724 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.163 local terms energy: -164.884391 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -600.033214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271292 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.123 local terms energy: -158.844348 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -547.166749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.166749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946800 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.783 local terms energy: -144.754665 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -582.350824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593077 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.002 local terms energy: -151.645827 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -49.597 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -568.810575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291089 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.216 local terms energy: -135.213936 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -566.930957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130144 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.007 local terms energy: -139.618460 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -552.016397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.501523 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.003 local terms energy: -136.270712 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -488.699090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.699090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.720917 (E_RNA) where: Base-Base interactions energy: -376.301 where: short stacking energy: -133.350 Base-Backbone interact. energy: 0.341 local terms energy: -116.760467 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.792778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.792778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.839484 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.002 local terms energy: -165.392340 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.846513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964292 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.005 local terms energy: -156.729557 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.054583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262058 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.001 local terms energy: -161.141193 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -600.357069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669343 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -170.556038 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -552.163670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755004 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -150.369 Base-Backbone interact. energy: 1.471 local terms energy: -139.612086 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.727 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -582.238313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837897 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.011 local terms energy: -144.575593 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.750 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: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -573.456950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011261 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.015 local terms energy: -140.404545 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -564.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335152 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -159.134 Base-Backbone interact. energy: 0.875 local terms energy: -152.587985 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 1.136 (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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -566.137129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281129 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.003 local terms energy: -148.531980 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.150 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -478.831466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.445957 (E_RNA) where: Base-Base interactions energy: -363.882 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.289 local terms energy: -117.275137 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -618.105653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.105653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.160125 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.000 local terms energy: -168.852064 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.921 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: 146 Temperature: 0.950000 Total energy: -608.577597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.743418 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.001 local terms energy: -164.709804 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -608.720173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843773 (E_RNA) where: Base-Base interactions energy: -447.391 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.002 local terms energy: -161.450807 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -51.530 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: 146 Temperature: 1.050000 Total energy: -597.226728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386963 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -150.104365 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -601.182752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.182752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489938 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.084751 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.672 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -550.632222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975060 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -154.896 Base-Backbone interact. energy: 0.893 local terms energy: -140.296270 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -575.862881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116391 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.002 local terms energy: -150.355501 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.255 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -568.146308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.146308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432214 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.042 local terms energy: -139.558432 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.520 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -562.346620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311199 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.124 local terms energy: -148.851956 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -485.079983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.079983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.996336 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -137.946 Base-Backbone interact. energy: 0.985 local terms energy: -116.728375 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 3.916 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -615.335008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.335008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076717 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.001 local terms energy: -169.611020 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -608.096583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338584 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.031 local terms energy: -165.217532 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -612.309577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642339 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.003 local terms energy: -165.650158 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -601.396348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558887 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.160 local terms energy: -161.643219 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.734 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -597.148600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376806 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.000 local terms energy: -152.901889 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -48.903 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -551.346305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609761 (E_RNA) where: Base-Base interactions energy: -417.335 where: short stacking energy: -151.203 Base-Backbone interact. energy: 0.780 local terms energy: -135.055334 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -569.358664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750484 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -155.377 Base-Backbone interact. energy: 1.462 local terms energy: -160.808657 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -567.459127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662240 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.004 local terms energy: -143.990225 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -49.518 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -547.476379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805028 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.002 local terms energy: -130.848071 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -45.946 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -496.912849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.639016 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -137.847 Base-Backbone interact. energy: 0.302 local terms energy: -132.887537 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.929 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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -620.386131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.386131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.386131 (E_RNA) where: Base-Base interactions energy: -456.190 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.004 local terms energy: -164.193042 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.040 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.422796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.422796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648131 (E_RNA) where: Base-Base interactions energy: -449.703 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.003 local terms energy: -155.942226 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.010 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -603.869460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173541 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.000 local terms energy: -153.777720 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -601.686005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973858 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.303 local terms energy: -163.132772 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -557.832975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.832975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282403 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.022 local terms energy: -145.747432 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -573.120181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.570481 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.001 local terms energy: -149.349922 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.548 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -566.841407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497825 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.215220 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -560.285206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622678 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.007 local terms energy: -144.035534 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -488.283570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.283570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508621 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -140.819 Base-Backbone interact. energy: 1.753 local terms energy: -115.014544 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -536.032632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.166025 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.012 local terms energy: -141.086863 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -618.336842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.336842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.511731 (E_RNA) where: Base-Base interactions energy: -456.685 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.001 local terms energy: -161.825141 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -614.333169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.333169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.422380 (E_RNA) where: Base-Base interactions energy: -454.790 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.003 local terms energy: -159.720592 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -595.058640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550566 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.009 local terms energy: -164.891950 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.686 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -562.190959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458435 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.325 local terms energy: -151.576869 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -589.145599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627944 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.002 local terms energy: -160.390630 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.617 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -579.531228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117597 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.001 local terms energy: -147.213585 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -573.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566512 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.243 local terms energy: -142.897185 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -562.617152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.617152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770649 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.254 local terms energy: -139.154646 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -46.371 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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -491.773028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.773028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.650915 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -136.960 Base-Backbone interact. energy: 2.347 local terms energy: -118.649608 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 2.878 (S_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: 149 Temperature: 1.350000 Total energy: -555.444166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454729 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.023 local terms energy: -143.447411 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -616.108747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.108747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.417160 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.003 local terms energy: -173.639459 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.389 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -618.794871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.794871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993966 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -168.007271 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.918 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -602.303707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.303707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399787 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -165.556650 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.175151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346560 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -153.973 Base-Backbone interact. energy: 1.348 local terms energy: -148.102773 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -582.533009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695095 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -152.684430 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -583.819026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.153418 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.003 local terms energy: -150.479595 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -570.272116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.542186 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.087 local terms energy: -139.557355 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -556.299912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483708 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -161.453 Base-Backbone interact. energy: 0.499 local terms energy: -133.678945 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.675 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -568.268416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446455 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.000 local terms energy: -141.228484 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.315 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -487.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.317916 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -137.103 Base-Backbone interact. energy: 1.516 local terms energy: -121.890733 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -620.309981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.309981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.467366 (E_RNA) where: Base-Base interactions energy: -452.188 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.000 local terms energy: -168.556050 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -608.038260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269515 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.001 local terms energy: -157.946761 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.692 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -610.391165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452851 (E_RNA) where: Base-Base interactions energy: -450.143 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.001 local terms energy: -160.309560 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.067 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -601.182457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.182457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382805 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -169.456 Base-Backbone interact. energy: 0.499 local terms energy: -155.107774 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -559.040036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645485 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -155.994 Base-Backbone interact. energy: 0.009 local terms energy: -154.724804 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -41.562 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -592.632116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122350 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.004 local terms energy: -157.339154 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -52.026 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -564.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879978 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.144 local terms energy: -149.363975 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -577.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400276 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.003 local terms energy: -143.961713 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -543.672073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.672073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.443864 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.009 local terms energy: -149.556084 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -489.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816830 (E_RNA) where: Base-Base interactions energy: -357.374 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.917 local terms energy: -136.526066 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -625.537282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.537282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.805811 (E_RNA) where: Base-Base interactions energy: -456.121 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.001 local terms energy: -169.684426 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.328 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -614.667395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.806854 (E_RNA) where: Base-Base interactions energy: -456.482 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.001 local terms energy: -158.323707 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -49.716 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -602.859340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399391 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.001 local terms energy: -164.120054 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -50.557 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -598.395898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631736 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.047 local terms energy: -160.756443 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -599.037623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171984 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.000 local terms energy: -160.345443 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -559.120953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.120953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330594 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -156.355 Base-Backbone interact. energy: 0.726 local terms energy: -144.634832 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -579.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.610079 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -161.233 Base-Backbone interact. energy: 0.156 local terms energy: -158.307532 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -568.648198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015804 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -164.277 Base-Backbone interact. energy: 0.060 local terms energy: -151.310894 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -497.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.522747 (E_RNA) where: Base-Base interactions energy: -374.944 where: short stacking energy: -135.168 Base-Backbone interact. energy: 2.106 local terms energy: -125.684542 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.392 (S_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: 152 Temperature: 1.350000 Total energy: -541.762947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615512 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.010 local terms energy: -133.871806 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -615.964485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.964485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.097509 (E_RNA) where: Base-Base interactions energy: -452.953 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.001 local terms energy: -163.144276 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.465 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -612.322405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.322405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469682 (E_RNA) where: Base-Base interactions energy: -452.455 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.242 local terms energy: -159.773068 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -592.337651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498398 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.000 local terms energy: -156.778055 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.224 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -601.263323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691640 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.042 local terms energy: -159.688021 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.413 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -591.617731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951505 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -149.883083 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -47.631 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -575.195493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829527 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -173.603 Base-Backbone interact. energy: 0.576 local terms energy: -143.283425 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -540.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917455 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.400 local terms energy: -137.954638 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -586.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192023 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.002 local terms energy: -155.500917 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -499.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052695 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -135.823 Base-Backbone interact. energy: 0.872 local terms energy: -134.826364 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -528.836396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034669 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.003 local terms energy: -127.045164 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.409418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.409418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623711 (E_RNA) where: Base-Base interactions energy: -448.278 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.576 local terms energy: -163.770322 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.858 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -608.783858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.050161 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.000 local terms energy: -165.193568 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -604.494524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541385 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.442447 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.428 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -593.286832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468706 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -150.420305 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -45.943 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -581.603415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768715 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.023 local terms energy: -151.490771 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -590.359536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791359 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.004 local terms energy: -150.554844 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -579.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175936 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -157.403 Base-Backbone interact. energy: 0.938 local terms energy: -158.551943 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -530.668969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.668969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657723 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -151.725 Base-Backbone interact. energy: 1.884 local terms energy: -140.632776 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -533.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139443 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.011 local terms energy: -130.302957 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -497.088360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.088360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929497 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.402 local terms energy: -128.769017 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -617.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165025 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.010 local terms energy: -168.712785 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -605.297697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.364614 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.010 local terms energy: -158.172735 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.786 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -603.462381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815562 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.213 local terms energy: -162.099746 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.295 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -594.219894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274029 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.023 local terms energy: -148.691369 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.338 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -596.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672400 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.006 local terms energy: -149.420043 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -590.521966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830278 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -151.620454 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -570.303891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968072 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.580 local terms energy: -140.273537 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -550.195777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421856 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.002 local terms energy: -131.147385 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -529.306192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.938562 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -143.011 Base-Backbone interact. energy: 0.645 local terms energy: -141.398082 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -504.297941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.297941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701913 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -135.485 Base-Backbone interact. energy: -0.045 local terms energy: -136.098317 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -619.359463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.359463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.642180 (E_RNA) where: Base-Base interactions energy: -458.903 where: short stacking energy: -176.476 Base-Backbone interact. energy: -0.042 local terms energy: -160.697719 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -610.165120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.165120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371560 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.000 local terms energy: -163.042873 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -605.444317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504293 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.002 local terms energy: -161.111539 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -606.657007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888163 (E_RNA) where: Base-Base interactions energy: -450.326 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.560753 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -596.126576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184989 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.002 local terms energy: -151.942404 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.480 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: 156 Temperature: 1.150000 Total energy: -580.218839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375428 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.012 local terms energy: -152.414737 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -580.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821430 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -165.964 Base-Backbone interact. energy: -1.151 local terms energy: -153.445775 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -549.407140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.407140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276136 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -156.940 Base-Backbone interact. energy: 0.041 local terms energy: -139.039994 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -519.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.537695 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -141.027 Base-Backbone interact. energy: 2.445 local terms energy: -132.800312 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -507.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.632466 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.385 local terms energy: -127.785131 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -622.790295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.790295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.950753 (E_RNA) where: Base-Base interactions energy: -458.087 where: short stacking energy: -177.010 Base-Backbone interact. energy: -0.123 local terms energy: -164.741550 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -614.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923056 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.001 local terms energy: -164.214137 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -601.432303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807173 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.017 local terms energy: -161.786829 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -600.065054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233695 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -161.437746 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.817 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -599.719715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893890 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.000 local terms energy: -158.398797 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -585.663709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777956 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.017 local terms energy: -145.114396 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -578.332910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411848 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -161.970 Base-Backbone interact. energy: 1.089 local terms energy: -150.008090 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.729 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: 157 Temperature: 1.250000 Total energy: -551.687032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.687032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196092 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.414 local terms energy: -141.572590 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -511.889736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434060 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -140.887 Base-Backbone interact. energy: 1.208 local terms energy: -126.315682 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.544 (S_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: 157 Temperature: 1.350000 Total energy: -481.634297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.634297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402632 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -136.051 Base-Backbone interact. energy: 1.270 local terms energy: -120.938038 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -621.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.620949 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.001 local terms energy: -166.790799 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.122 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -615.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.033012 (E_RNA) where: Base-Base interactions energy: -448.446 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -167.586535 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -51.274 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: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -605.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968871 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.003 local terms energy: -162.980513 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -603.148103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190610 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.002 local terms energy: -152.086621 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.696374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863643 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -158.338 Base-Backbone interact. energy: 0.513 local terms energy: -157.264430 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -585.417160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719827 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.042 local terms energy: -153.102412 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -564.139170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254636 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -144.385509 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -45.784 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -570.505346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853440 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.001 local terms energy: -142.959059 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -481.127338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.127338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763895 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.597 local terms energy: -106.754954 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -34.925 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -494.924118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.924118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.345221 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -143.448 Base-Backbone interact. energy: 3.110 local terms energy: -130.730909 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -615.309049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.309049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.585216 (E_RNA) where: Base-Base interactions energy: -451.586 where: short stacking energy: -178.670 Base-Backbone interact. energy: -0.001 local terms energy: -163.998523 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -604.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.619380 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.001 local terms energy: -166.428628 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -50.136 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -609.363377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512492 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.005 local terms energy: -166.819946 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.843 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: 159 Temperature: 1.050000 Total energy: -600.807265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876212 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.164 local terms energy: -168.904989 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -48.856 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -588.681576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844968 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.453 local terms energy: -153.983256 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -588.991790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232661 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.016 local terms energy: -155.991694 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -560.398194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754564 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.242 local terms energy: -133.663703 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -571.886979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.886979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368134 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.252 local terms energy: -154.872346 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -483.723199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.723199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006265 (E_RNA) where: Base-Base interactions energy: -372.473 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.590 local terms energy: -111.943557 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -501.014484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.014484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.003482 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.154 local terms energy: -128.043768 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -619.208509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.208509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.388106 (E_RNA) where: Base-Base interactions energy: -450.093 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.001 local terms energy: -169.294365 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -51.282 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.031012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157080 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -155.048255 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.988986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072204 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.000 local terms energy: -164.316401 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -47.580 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: 160 Temperature: 1.050000 Total energy: -603.202091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622938 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.004 local terms energy: -157.519128 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.407 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -592.336707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.549405 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.156 local terms energy: -159.674100 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.651 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -578.347993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557756 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.002 local terms energy: -142.569279 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -577.573982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023529 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.166 local terms energy: -146.021368 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -566.723247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086700 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.002 local terms energy: -141.119013 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -496.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.736855 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -136.424 Base-Backbone interact. energy: 0.333 local terms energy: -115.840065 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -501.378744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.378744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364144 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -142.877 Base-Backbone interact. energy: 3.953 local terms energy: -123.537763 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.866874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217529 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.176571 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.657 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -611.737243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.737243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808760 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.328869 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -52.758 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.502130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012435 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.122 local terms energy: -159.354022 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -600.608867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205551 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.532 local terms energy: -165.533694 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -595.540265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.540265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825897 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.000 local terms energy: -165.796822 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.751 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -578.738756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911757 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.004 local terms energy: -147.503382 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -582.431461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627626 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.002 local terms energy: -142.511078 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -570.131899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208711 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.001 local terms energy: -139.459261 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.387 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -478.862983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983030 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -133.525 Base-Backbone interact. energy: 5.248 local terms energy: -113.010250 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -478.016183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479410 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -128.730 Base-Backbone interact. energy: 1.151 local terms energy: -124.449074 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -612.013716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.423090 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -171.155844 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.062 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -610.012207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160107 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.874635 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -605.902597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.227745 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.226503 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -598.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.478805 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.001 local terms energy: -169.480994 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -600.122931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455725 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.003 local terms energy: -163.290382 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.671 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -582.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301438 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.512 local terms energy: -160.032396 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -587.564615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841526 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -170.646 Base-Backbone interact. energy: 0.598 local terms energy: -149.978426 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -52.108 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -569.882711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045339 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.289 local terms energy: -141.589206 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.000 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -490.190042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.190042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.317148 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.104 local terms energy: -130.406398 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -479.923710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.946305 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.229 local terms energy: -118.865621 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 2.023 (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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -616.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.449797 (E_RNA) where: Base-Base interactions energy: -446.154 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.042 local terms energy: -170.253781 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.859 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: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -607.886042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000093 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.003 local terms energy: -162.006706 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -597.117902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520683 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.001 local terms energy: -153.859831 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.150 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.727203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901439 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -165.182 Base-Backbone interact. energy: 0.785 local terms energy: -158.064744 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -587.627798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368313 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.002 local terms energy: -153.521807 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -582.380499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521350 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.154313 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -562.018202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192323 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.020 local terms energy: -145.188707 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.521 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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -563.949991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136642 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.013 local terms energy: -145.969572 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -478.512068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.512068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.767711 (E_RNA) where: Base-Base interactions energy: -355.704 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.602 local terms energy: -126.461517 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 4.256 (S_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: 163 Temperature: 1.350000 Total energy: -484.684477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.372879 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -136.691 Base-Backbone interact. energy: 0.134 local terms energy: -122.425671 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -618.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922517 (E_RNA) where: Base-Base interactions energy: -450.307 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.000 local terms energy: -168.678268 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -611.448751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667042 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.003 local terms energy: -166.168244 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -603.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199048 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -169.587 Base-Backbone interact. energy: 1.274 local terms energy: -160.749693 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -597.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021371 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.052 local terms energy: -158.102900 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.418 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -590.486764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860160 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.005 local terms energy: -153.541892 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -580.992317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480165 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.008 local terms energy: -157.020493 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -50.971 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -567.486946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723166 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.004 local terms energy: -139.463434 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -574.940726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342254 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.447930 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -504.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626253 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -141.227 Base-Backbone interact. energy: 2.057 local terms energy: -125.928178 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.150 (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: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -453.598736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.598736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.328417 (E_RNA) where: Base-Base interactions energy: -348.292 where: short stacking energy: -131.403 Base-Backbone interact. energy: 1.041 local terms energy: -108.078011 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 1.730 (S_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: 165 Temperature: 0.900000 Total energy: -613.943850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332369 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.004 local terms energy: -167.718734 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -50.374 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -621.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.578899 (E_RNA) where: Base-Base interactions energy: -459.893 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.575 local terms energy: -161.110082 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.352 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -606.172620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332481 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.412 local terms energy: -163.883459 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.373 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -589.871095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957782 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.239 local terms energy: -146.207473 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.957 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -589.590762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.765277 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.002 local terms energy: -156.521217 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -595.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863883 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.280 local terms energy: -155.063931 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -578.278524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380034 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.094 local terms energy: -154.025312 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.399 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -568.345377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038113 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.008 local terms energy: -151.143180 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.784 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: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -509.050282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.050282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.121935 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.724 local terms energy: -134.283472 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 2.072 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -459.838741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.582900 (E_RNA) where: Base-Base interactions energy: -338.741 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.583 local terms energy: -126.258230 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.712580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.877264 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.158 local terms energy: -158.694416 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.116 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: 166 Temperature: 0.950000 Total energy: -611.102783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.102783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.184044 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.045 local terms energy: -166.295351 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.810 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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -595.088912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253036 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.006 local terms energy: -153.379709 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -606.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.326838 (E_RNA) where: Base-Base interactions energy: -445.268 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.001 local terms energy: -162.057968 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -52.022 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -594.473329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264513 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.334 local terms energy: -159.344886 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -595.435328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580261 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.294 local terms energy: -165.162555 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -571.704374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.744914 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.332 local terms energy: -152.157835 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.339 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -564.874910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.874910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.506706 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.290 local terms energy: -139.220795 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -511.956348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.956348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269268 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -150.575 Base-Backbone interact. energy: 5.279 local terms energy: -126.726360 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -453.662462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.662462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.535879 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.332 local terms energy: -113.333839 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 3.873 (S_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: 167 Temperature: 0.900000 Total energy: -608.495811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.703635 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.001 local terms energy: -160.690819 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -604.496109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577615 (E_RNA) where: Base-Base interactions energy: -453.045 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.531486 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.904 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -602.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696483 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.000 local terms energy: -165.112622 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -599.222368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441029 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -163.094369 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.851 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -594.028739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387993 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.165 local terms energy: -156.744557 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -587.192949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453462 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.554734 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -575.793888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984198 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.006 local terms energy: -142.661508 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.868 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -564.246208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182894 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.015 local terms energy: -150.661050 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -491.670119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851629 (E_RNA) where: Base-Base interactions energy: -370.412 where: short stacking energy: -141.667 Base-Backbone interact. energy: 0.246 local terms energy: -122.686328 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 1.182 (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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -459.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991193 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -131.498 Base-Backbone interact. energy: 0.957 local terms energy: -121.639175 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 9.015 (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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.105529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.357019 (E_RNA) where: Base-Base interactions energy: -451.552 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.696 local terms energy: -164.109217 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -601.054588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164031 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -159.653204 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -605.637758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.353226 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.014 local terms energy: -164.099794 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.515846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923682 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.165 local terms energy: -153.484010 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -49.687 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -594.951081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201807 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -161.071403 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -586.755694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838990 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.061 local terms energy: -147.287097 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -584.827769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.827769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961891 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.002 local terms energy: -158.433858 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -569.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078195 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.000 local terms energy: -150.470827 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.210 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -506.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.156813 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -136.592 Base-Backbone interact. energy: 1.325 local terms energy: -129.189188 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -37.935 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -456.869292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.261564 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.256 local terms energy: -130.623537 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 6.392 (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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -616.649751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.649751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.817750 (E_RNA) where: Base-Base interactions energy: -451.517 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.000 local terms energy: -165.300251 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -615.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264527 (E_RNA) where: Base-Base interactions energy: -448.338 where: short stacking energy: -169.585 Base-Backbone interact. energy: 0.399 local terms energy: -167.325711 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -50.530 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -606.201993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328625 (E_RNA) where: Base-Base interactions energy: -446.913 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.414425 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -49.722 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -591.546746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661976 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -158.545969 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.699 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: 169 Temperature: 1.100000 Total energy: -589.625594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126296 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.000 local terms energy: -146.557509 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -590.824807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105784 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.004 local terms energy: -146.805607 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.219 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -588.276782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344285 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.005 local terms energy: -153.794164 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -566.167255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.167255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360639 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.630 local terms energy: -123.241218 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -47.249 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -508.912741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.298685 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.019 local terms energy: -136.554229 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -475.675622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.675622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.855634 (E_RNA) where: Base-Base interactions energy: -359.617 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.851 local terms energy: -117.387469 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -619.563931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.563931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.744556 (E_RNA) where: Base-Base interactions energy: -452.138 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.002 local terms energy: -167.604968 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -609.707794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.707794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014076 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.000 local terms energy: -162.986216 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -597.540025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712137 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.001 local terms energy: -155.140177 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.572 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -593.103445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105746 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.041 local terms energy: -160.184222 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.070 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -599.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142831 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.000 local terms energy: -156.436618 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.617 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: 170 Temperature: 1.150000 Total energy: -583.329002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905309 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.280 local terms energy: -157.611698 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -576.173043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.173043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466322 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.001 local terms energy: -151.561740 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -574.156623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.156623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565863 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -167.357 Base-Backbone interact. energy: 0.051 local terms energy: -144.404242 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.765 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -483.427788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.427788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.790149 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -136.914 Base-Backbone interact. energy: 0.404 local terms energy: -116.809305 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 4.362 (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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -493.529956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.529956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509512 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -131.688 Base-Backbone interact. energy: 0.640 local terms energy: -135.536881 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -618.800858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.800858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.900892 (E_RNA) where: Base-Base interactions energy: -453.784 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.006 local terms energy: -165.111291 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.970 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -606.642839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052142 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -175.871 Base-Backbone interact. energy: -0.291 local terms energy: -155.685017 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.842 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.097229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199679 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.044 local terms energy: -148.520482 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.168 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -593.999694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.386967 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.125 local terms energy: -158.828545 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -588.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433899 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.001 local terms energy: -153.042968 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.303814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111632 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.000 local terms energy: -146.608500 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -574.497563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037547 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.004 local terms energy: -155.380491 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.891 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -573.915023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.915023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999783 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.000 local terms energy: -150.298652 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -501.630238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.267112 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -138.506 Base-Backbone interact. energy: 0.392 local terms energy: -135.804736 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.637 (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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -464.896535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.896535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475426 (E_RNA) where: Base-Base interactions energy: -359.240 where: short stacking energy: -133.673 Base-Backbone interact. energy: 2.326 local terms energy: -110.762523 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -623.927336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.268466 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.002 local terms energy: -175.911997 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.858 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -597.927474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.028015 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.001 local terms energy: -148.271347 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -46.379 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -595.181031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772392 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.007 local terms energy: -159.624388 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.466 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -593.895959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148675 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.003 local terms energy: -154.072208 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -572.109241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330555 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.122 local terms energy: -147.253415 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -577.195977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837407 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.002 local terms energy: -150.177524 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -569.277362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.277362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829175 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.042 local terms energy: -148.082869 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -575.750185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147389 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.001 local terms energy: -157.049562 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.963 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -513.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141905 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.882 local terms energy: -136.700766 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.653 (S_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: 172 Temperature: 1.350000 Total energy: -484.054762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.737234 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -137.234 Base-Backbone interact. energy: -1.204 local terms energy: -132.681929 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -617.811131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.811131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.014160 (E_RNA) where: Base-Base interactions energy: -455.581 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.002 local terms energy: -162.431076 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.869 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -608.456889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.456889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473852 (E_RNA) where: Base-Base interactions energy: -451.833 where: short stacking energy: -174.825 Base-Backbone interact. energy: -0.023 local terms energy: -156.763117 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -590.168281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580389 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.458485 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.665 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -604.927355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159494 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.679114 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -589.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378321 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -153.320708 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.918 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -586.625020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779696 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.025 local terms energy: -154.083904 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -573.112137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.112137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.770281 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.015 local terms energy: -150.728191 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.179 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -572.086558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109928 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -148.086334 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -515.742033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.542198 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -139.045 Base-Backbone interact. energy: 2.102 local terms energy: -131.169537 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -486.688589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343163 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -136.606 Base-Backbone interact. energy: 2.486 local terms energy: -127.567552 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -613.078173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.078173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098077 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -169.932 Base-Backbone interact. energy: 0.633 local terms energy: -167.984950 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.574 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -608.727736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.727736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914901 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.001 local terms energy: -166.904497 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.375616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390027 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.002 local terms energy: -152.204367 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -605.994378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.994378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040838 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.000 local terms energy: -164.175490 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.937239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.937239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151163 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.003 local terms energy: -148.110025 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -584.700284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120291 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -145.789693 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.577 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -571.562992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934297 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.006 local terms energy: -137.208268 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -574.335579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722703 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.216 local terms energy: -151.999792 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.544 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -508.474781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.401754 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.961 local terms energy: -120.827476 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.027 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -480.988875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.438165 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -138.490 Base-Backbone interact. energy: 0.233 local terms energy: -121.684495 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -615.870257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.870257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.979105 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.003 local terms energy: -168.386687 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.971 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: 175 Temperature: 0.950000 Total energy: -613.802921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.802921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.889130 (E_RNA) where: Base-Base interactions energy: -456.558 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.001 local terms energy: -157.329686 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -52.350 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -593.127602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336884 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.002 local terms energy: -146.604843 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -605.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208619 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.123 local terms energy: -161.666662 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -594.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355192 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.011 local terms energy: -156.801112 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.961 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -580.536825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977000 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.394512 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.560 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -554.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.475602 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.217 local terms energy: -134.210094 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -562.477105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.824058 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.531 local terms energy: -141.656420 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -505.776765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.776765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383604 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.418 local terms energy: -134.323901 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -462.301323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.280213 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.287 local terms energy: -101.269067 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -613.820286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.952057 (E_RNA) where: Base-Base interactions energy: -450.781 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.078 local terms energy: -163.093470 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.518 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: 176 Temperature: 0.950000 Total energy: -605.791925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018127 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.004 local terms energy: -162.399244 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -600.172619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238627 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.000 local terms energy: -156.105191 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -596.885195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966188 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.002 local terms energy: -153.846258 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -595.342003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569286 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.157 local terms energy: -152.721727 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -51.869 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: 176 Temperature: 1.150000 Total energy: -578.047531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358504 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.291 local terms energy: -152.389733 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.617 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -569.772060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091418 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.290 local terms energy: -149.715355 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.319 (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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -553.968990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557640 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.003 local terms energy: -131.971279 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -515.106916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.106916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.361882 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -140.954 Base-Backbone interact. energy: -1.589 local terms energy: -130.244666 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -41.256 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -492.155069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886560 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -137.486 Base-Backbone interact. energy: 0.511 local terms energy: -127.381053 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 2.731 (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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -605.895322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010807 (E_RNA) where: Base-Base interactions energy: -451.342 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.008 local terms energy: -154.660450 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.453 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: 177 Temperature: 0.950000 Total energy: -608.565621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785355 (E_RNA) where: Base-Base interactions energy: -451.138 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.001 local terms energy: -157.646626 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.506 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -610.335865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.553243 (E_RNA) where: Base-Base interactions energy: -442.081 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.002 local terms energy: -168.470512 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -590.767847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918826 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.016 local terms energy: -153.439720 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -590.800936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046955 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.007 local terms energy: -153.381353 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -587.724519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062087 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.001 local terms energy: -152.586721 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -575.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102917 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.003 local terms energy: -149.987461 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -556.712041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278338 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.001 local terms energy: -142.929142 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -503.444155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.444155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.172311 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -134.043 Base-Backbone interact. energy: 1.283 local terms energy: -130.253843 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 3.728 (S_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: 177 Temperature: 1.350000 Total energy: -511.688696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.688696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.241330 (E_RNA) where: Base-Base interactions energy: -390.582 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.067 local terms energy: -122.592631 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -612.254924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.509299 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.006 local terms energy: -164.524984 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -616.096226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.096226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.642203 (E_RNA) where: Base-Base interactions energy: -451.555 where: short stacking energy: -177.206 Base-Backbone interact. energy: -0.004 local terms energy: -167.961517 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -605.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293674 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.416 local terms energy: -171.955014 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -599.719175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872870 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.296412 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.521 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: 178 Temperature: 1.100000 Total energy: -586.839576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977477 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.001 local terms energy: -148.173141 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -584.406322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667529 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.129 local terms energy: -146.735499 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -580.651287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891403 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.002 local terms energy: -152.731823 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -560.325862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.325862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.457584 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.002 local terms energy: -132.836940 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -559.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196446 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.298 local terms energy: -155.717291 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -517.107261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.062066 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -144.482 Base-Backbone interact. energy: 0.911 local terms energy: -140.266588 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -619.106590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.106590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.192955 (E_RNA) where: Base-Base interactions energy: -454.610 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.004 local terms energy: -164.579118 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -52.547 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.559945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895319 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.041 local terms energy: -162.528560 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -606.123849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247185 (E_RNA) where: Base-Base interactions energy: -448.561 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.118 local terms energy: -158.034966 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -604.200546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311649 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.213 local terms energy: -168.590040 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.074 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -590.916118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271478 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.472942 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -48.346 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -590.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969138 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.000 local terms energy: -152.524499 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.440 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -586.334588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616009 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.024 local terms energy: -148.614383 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -561.766183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515396 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -164.298 Base-Backbone interact. energy: 0.301 local terms energy: -145.771324 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -552.952985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.952985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582149 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.002 local terms energy: -134.742302 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -488.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387011 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.201 local terms energy: -127.407155 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -623.123613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.123613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.326758 (E_RNA) where: Base-Base interactions energy: -458.722 where: short stacking energy: -177.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.603664 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -51.033 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -615.505945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.505945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652796 (E_RNA) where: Base-Base interactions energy: -454.164 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.005 local terms energy: -161.483894 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -606.489361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137641 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.289 local terms energy: -161.970650 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -597.311211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981173 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.241 local terms energy: -160.215678 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -592.570715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962539 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.579 local terms energy: -161.165567 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.865 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -583.231516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452521 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.004 local terms energy: -146.659993 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -575.300605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512185 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -169.184 Base-Backbone interact. energy: 0.359 local terms energy: -151.899646 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -46.375 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -572.290358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498239 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.179 local terms energy: -142.101191 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -554.108694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.108694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552234 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.001 local terms energy: -131.831106 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -479.199436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.199436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.860544 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -127.858 Base-Backbone interact. energy: 1.900 local terms energy: -118.266226 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 3.661 (S_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: 181 Temperature: 0.900000 Total energy: -618.175818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.175818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.402752 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -179.717 Base-Backbone interact. energy: -0.003 local terms energy: -155.015663 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -610.213479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.213479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405895 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.004 local terms energy: -159.014520 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -604.865175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301332 (E_RNA) where: Base-Base interactions energy: -446.757 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.015 local terms energy: -158.528937 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.470768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.470768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674931 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.012 local terms energy: -149.997832 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -592.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697405 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.006 local terms energy: -157.348463 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -583.363645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719261 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.005 local terms energy: -152.941193 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -554.534341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960577 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -161.165 Base-Backbone interact. energy: 1.357 local terms energy: -129.420927 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -561.369453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663039 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.002 local terms energy: -141.710943 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -562.635313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262480 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -160.814 Base-Backbone interact. energy: 1.476 local terms energy: -140.913988 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.899 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -492.549607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.549607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836237 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.365 local terms energy: -115.393983 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 3.287 (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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.300319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.300319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.471462 (E_RNA) where: Base-Base interactions energy: -452.808 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.001 local terms energy: -164.662583 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.188 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -614.325775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.325775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.513365 (E_RNA) where: Base-Base interactions energy: -451.452 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.000 local terms energy: -163.061202 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -598.465663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689089 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -168.197 Base-Backbone interact. energy: 1.060 local terms energy: -164.488550 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -591.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141192 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -166.679 Base-Backbone interact. energy: 0.047 local terms energy: -148.303104 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.201 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: 182 Temperature: 1.100000 Total energy: -599.122346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500463 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.000 local terms energy: -164.101200 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -50.062 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -585.080084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.080084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514850 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.003 local terms energy: -158.199654 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.494 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -565.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.571104 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.023 local terms energy: -138.900089 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -563.220545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693652 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.181 local terms energy: -143.555542 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.237 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -562.342440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389401 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.166 local terms energy: -158.031593 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -494.144638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.756870 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -133.342 Base-Backbone interact. energy: 3.748 local terms energy: -126.605248 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -610.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.003376 (E_RNA) where: Base-Base interactions energy: -450.108 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.238 local terms energy: -160.657084 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.120 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: 183 Temperature: 0.950000 Total energy: -612.657076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.657076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086685 (E_RNA) where: Base-Base interactions energy: -455.510 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.002 local terms energy: -157.574927 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.990 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -599.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315836 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.218 local terms energy: -159.988609 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -603.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356743 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -158.225403 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -592.434402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858296 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.345 local terms energy: -162.996943 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.819 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -580.460139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246861 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.123 local terms energy: -152.842241 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -561.099389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851093 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -153.227 Base-Backbone interact. energy: 0.063 local terms energy: -147.651589 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -559.206115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386855 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.003 local terms energy: -133.029527 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -45.172 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -553.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822525 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.016 local terms energy: -141.034860 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -46.548 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: 183 Temperature: 1.350000 Total energy: -485.495188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698998 (E_RNA) where: Base-Base interactions energy: -366.837 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.370 local terms energy: -124.232065 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 5.204 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -621.867411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.867411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.032433 (E_RNA) where: Base-Base interactions energy: -458.724 where: short stacking energy: -180.292 Base-Backbone interact. energy: -0.000 local terms energy: -163.308043 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.960 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -610.222924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.323121 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.001 local terms energy: -171.075354 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.128 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -613.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.556956 (E_RNA) where: Base-Base interactions energy: -448.561 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.002 local terms energy: -164.993891 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -611.093100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500271 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.001 local terms energy: -168.795217 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.489929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919532 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -161.686 Base-Backbone interact. energy: 0.565 local terms energy: -155.221978 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.813 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -579.077794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359629 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.042 local terms energy: -152.646653 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -571.031892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.031892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264634 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.108 local terms energy: -148.683382 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -559.238770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540812 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.001 local terms energy: -139.174105 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -569.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777669 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.013 local terms energy: -143.177878 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -47.920 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -504.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.195303 (E_RNA) where: Base-Base interactions energy: -360.953 where: short stacking energy: -134.713 Base-Backbone interact. energy: 2.225 local terms energy: -149.614116 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.009378 (E_RNA) where: Base-Base interactions energy: -451.493 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.041 local terms energy: -163.474850 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -612.020748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.020748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149551 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -166.918700 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -604.516210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.516210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.613208 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.587 local terms energy: -155.337036 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.806 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -603.817801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.817801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023851 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.002 local terms energy: -162.911908 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -52.434 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -593.134860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.134860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434020 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.216 local terms energy: -165.352397 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -562.259255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.891014 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.146 local terms energy: -150.371244 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -570.261015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646103 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.043 local terms energy: -151.742337 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -47.036 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -571.216482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558456 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.001 local terms energy: -143.310334 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -557.197276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619713 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -166.754 Base-Backbone interact. energy: 0.637 local terms energy: -133.551265 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -49.916 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -490.831683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.831683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.431343 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -134.708 Base-Backbone interact. energy: 0.951 local terms energy: -133.948926 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -625.283163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.283163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.393917 (E_RNA) where: Base-Base interactions energy: -453.696 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.001 local terms energy: -171.697275 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.870 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -614.344257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.344257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469202 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.001 local terms energy: -169.702148 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.092371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.092371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541077 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.002 local terms energy: -163.919125 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -599.043914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170453 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.212 local terms energy: -158.812040 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -606.411070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626168 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.041 local terms energy: -162.297624 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -562.306076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710374 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.001 local terms energy: -152.970977 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -575.534065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885377 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -145.427478 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -548.957496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834214 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.854 local terms energy: -150.673052 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -512.545367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.545367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701162 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -150.619 Base-Backbone interact. energy: 5.849 local terms energy: -132.223300 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -561.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010512 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.302 local terms energy: -148.225726 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.711 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -614.385274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.385274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.736000 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -177.108 Base-Backbone interact. energy: -0.001 local terms energy: -168.475662 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -52.081 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -615.968348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.968348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.144894 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.156 local terms energy: -165.640254 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -603.008050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166799 (E_RNA) where: Base-Base interactions energy: -451.707 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.000 local terms energy: -151.458991 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -594.330630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664510 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.002 local terms energy: -149.060899 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -590.099568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.099568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343540 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.044 local terms energy: -158.958863 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.155 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -580.689091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110954 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.019 local terms energy: -154.887678 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -569.208528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820534 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.043 local terms energy: -135.028973 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -552.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559105 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.007 local terms energy: -149.777173 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -468.419422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.419422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319364 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -126.777 Base-Backbone interact. energy: 0.310 local terms energy: -123.469143 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 3.900 (S_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: 187 Temperature: 1.350000 Total energy: -550.455951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916308 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.171 local terms energy: -131.337629 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -45.551 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -616.314259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.314259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.654198 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.000 local terms energy: -169.405327 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -51.529 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -611.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.615195 (E_RNA) where: Base-Base interactions energy: -453.015 where: short stacking energy: -176.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.599898 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -601.857030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997252 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.004 local terms energy: -156.838138 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.434 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -597.946593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128387 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -160.302764 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.576 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: 188 Temperature: 1.100000 Total energy: -585.026217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461913 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.787800 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -572.175577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908189 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.608 local terms energy: -140.732141 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -561.494296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898059 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.075 local terms energy: -148.504328 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -554.014275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.014275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.365033 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.044 local terms energy: -144.282995 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -47.750 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -557.443911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618613 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.002 local terms energy: -130.085957 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -499.011990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.011990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.760690 (E_RNA) where: Base-Base interactions energy: -374.200 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.198 local terms energy: -128.362982 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -621.080476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.080476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.130830 (E_RNA) where: Base-Base interactions energy: -455.391 where: short stacking energy: -179.253 Base-Backbone interact. energy: -0.001 local terms energy: -165.738811 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -53.519 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: 189 Temperature: 0.950000 Total energy: -601.800989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053226 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.011 local terms energy: -149.992649 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.109 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -609.383175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812468 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.795759 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -596.127917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336509 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.001 local terms energy: -150.696133 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -582.468681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909640 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.001 local terms energy: -148.627789 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -49.080 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -575.440796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874921 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.007 local terms energy: -146.772680 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -568.431784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772136 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.003 local terms energy: -142.100883 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -561.264995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527998 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.045 local terms energy: -138.436048 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -554.049308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663890 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.142 local terms energy: -138.687445 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -502.396397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.517008 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -140.645 Base-Backbone interact. energy: -1.215 local terms energy: -132.068931 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 4.121 (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: 190 Temperature: 0.900000 Total energy: -617.234335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.355246 (E_RNA) where: Base-Base interactions energy: -458.293 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.001 local terms energy: -159.061424 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -596.159537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412058 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -154.137894 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.408 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: 190 Temperature: 1.000000 Total energy: -613.449714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736651 (E_RNA) where: Base-Base interactions energy: -452.633 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.000 local terms energy: -161.103113 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -598.869450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389433 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.006 local terms energy: -158.604663 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.365 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -600.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254803 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -165.339 Base-Backbone interact. energy: 2.483 local terms energy: -164.410568 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -574.282419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466675 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.001 local terms energy: -148.588037 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -581.903151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029799 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -149.050514 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -577.994375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851741 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.004 local terms energy: -150.732138 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.646 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -551.653906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094965 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -154.709 Base-Backbone interact. energy: 0.959 local terms energy: -147.843110 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -46.254 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -492.140429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.140429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.757500 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -135.547 Base-Backbone interact. energy: 0.138 local terms energy: -120.770641 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -610.678966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.284256 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.240 local terms energy: -163.086483 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -615.050627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150597 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.041 local terms energy: -166.109829 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.692 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -594.086522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418365 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.003 local terms energy: -159.639293 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -595.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456776 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -167.298 Base-Backbone interact. energy: 3.105 local terms energy: -163.647536 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.155 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -597.217759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678776 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.000 local terms energy: -158.604362 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -573.012231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327888 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.003 local terms energy: -144.262981 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.513 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -579.513650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053052 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.002 local terms energy: -162.077401 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -564.299740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035414 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.091 local terms energy: -153.591311 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -561.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758745 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.015 local terms energy: -140.188897 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -484.458235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.458235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.231817 (E_RNA) where: Base-Base interactions energy: -357.113 where: short stacking energy: -134.471 Base-Backbone interact. energy: -0.654 local terms energy: -127.464625 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -35.088 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -616.156947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.156947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.195819 (E_RNA) where: Base-Base interactions energy: -454.293 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.238 local terms energy: -161.664959 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.480 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: 192 Temperature: 0.950000 Total energy: -606.163956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.163956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319452 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.002 local terms energy: -163.592566 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.424938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635112 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.156 local terms energy: -152.449982 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.566 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -601.111895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335336 (E_RNA) where: Base-Base interactions energy: -450.811 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -150.523312 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.316 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -589.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835652 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.244 local terms energy: -153.110526 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -594.292123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556605 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.001 local terms energy: -148.822058 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.355 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -566.044356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522533 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.334 local terms energy: -143.715510 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -539.706706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.706706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416948 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -154.422 Base-Backbone interact. energy: 1.987 local terms energy: -134.070423 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -553.112401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967906 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.001 local terms energy: -149.607317 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -492.168901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.168901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934523 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -135.272 Base-Backbone interact. energy: 1.129 local terms energy: -122.515912 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -612.607093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.607093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.837009 (E_RNA) where: Base-Base interactions energy: -452.160 where: short stacking energy: -177.373 Base-Backbone interact. energy: -0.000 local terms energy: -160.676681 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -51.217 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -610.758035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.758035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936558 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.001 local terms energy: -164.806451 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -605.057054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280912 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.000 local terms energy: -162.569791 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.719 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -596.144507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356310 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -159.843479 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -585.367756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.465354 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.005 local terms energy: -150.731186 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -574.258880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356274 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -160.831 Base-Backbone interact. energy: 0.400 local terms energy: -155.831146 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -583.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036143 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.002 local terms energy: -155.885764 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.661 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -561.329541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475661 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.322 local terms energy: -140.165603 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -555.399406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.399406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.850419 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.003 local terms energy: -127.331485 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -48.976 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -483.339155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138841 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.566 local terms energy: -120.007821 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -615.814083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.814083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.959954 (E_RNA) where: Base-Base interactions energy: -455.862 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.280 local terms energy: -159.817966 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.733 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -614.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.009060 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.156 local terms energy: -161.532761 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.035 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -602.854210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.854210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105290 (E_RNA) where: Base-Base interactions energy: -450.798 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.042 local terms energy: -152.366608 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -594.692596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.692596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.889116 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.008 local terms energy: -153.428771 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.026 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -585.203017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779909 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.007 local terms energy: -144.558316 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -576.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090265 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.000 local terms energy: -145.826504 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -573.955986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294499 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -148.137902 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -575.356516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775148 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.153 local terms energy: -153.692998 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -499.426990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.257968 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -137.661 Base-Backbone interact. energy: 1.136 local terms energy: -136.243063 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 3.831 (S_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: 194 Temperature: 1.350000 Total energy: -550.176236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692353 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.003 local terms energy: -132.492023 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -622.405741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.405741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.478896 (E_RNA) where: Base-Base interactions energy: -457.179 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.041 local terms energy: -165.259244 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -52.002 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -609.629406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098364 (E_RNA) where: Base-Base interactions energy: -441.143 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.004 local terms energy: -168.950809 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.310 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: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -609.005056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251262 (E_RNA) where: Base-Base interactions energy: -447.304 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.123 local terms energy: -161.824940 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -599.725114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879065 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.003 local terms energy: -159.336424 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.953 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: 195 Temperature: 1.100000 Total energy: -592.955788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.955788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244585 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.002 local terms energy: -157.721396 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -584.696431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792009 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.695145 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -50.864 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: 195 Temperature: 1.200000 Total energy: -562.823484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341485 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.007 local terms energy: -144.066752 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -564.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222246 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.002 local terms energy: -146.099483 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -495.016635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963898 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.317 local terms energy: -131.537007 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 4.947 (S_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: 195 Temperature: 1.350000 Total energy: -540.979359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.351521 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.127 local terms energy: -142.684743 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -620.768297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.946241 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.000 local terms energy: -169.288080 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -53.479 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -605.575857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766801 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.002 local terms energy: -152.606523 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.140 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -606.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.527469 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.000 local terms energy: -159.958811 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -51.703 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -600.504075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630540 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.132 local terms energy: -158.259428 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.721 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.293589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441785 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.632 local terms energy: -147.252745 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -583.026987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399923 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.000 local terms energy: -146.405350 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -578.966793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147418 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.242 local terms energy: -144.345139 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.091 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -574.289793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.289793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760607 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -159.933 Base-Backbone interact. energy: 0.228 local terms energy: -149.630914 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -573.899144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108561 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.000 local terms energy: -156.664212 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.466 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -507.267980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.267980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628059 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -137.930 Base-Backbone interact. energy: 1.461 local terms energy: -134.422024 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -619.524300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.524300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.633412 (E_RNA) where: Base-Base interactions energy: -458.596 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.001 local terms energy: -161.036035 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.313 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.842269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.842269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.932525 (E_RNA) where: Base-Base interactions energy: -451.113 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.001 local terms energy: -157.818402 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.764 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -593.747023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811599 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.003 local terms energy: -153.947172 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -598.220551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487591 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.463414 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -593.212200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832920 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.123 local terms energy: -156.825337 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -583.249701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542754 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.030 local terms energy: -157.503183 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -572.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688646 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.003 local terms energy: -149.657274 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -45.765 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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -566.776664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061532 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.006 local terms energy: -146.729062 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -570.663208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228681 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.164 local terms energy: -141.288546 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -486.922035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484815 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -135.104 Base-Backbone interact. energy: 1.204 local terms energy: -126.630789 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -617.880907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.880907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.082980 (E_RNA) where: Base-Base interactions energy: -451.860 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.001 local terms energy: -166.222307 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -612.745397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.745397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.061181 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.000 local terms energy: -165.981036 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.253 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -600.539930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803770 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.042 local terms energy: -157.095254 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -602.200511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682293 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.011 local terms energy: -160.911776 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.200 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.511453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915794 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.007 local terms energy: -147.617315 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -583.057460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415774 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.292 local terms energy: -156.497056 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -578.109801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289083 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.041 local terms energy: -153.925785 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -564.768510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164512 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -142.561993 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -566.695988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955114 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.000 local terms energy: -151.134099 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -485.197016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294595 (E_RNA) where: Base-Base interactions energy: -354.859 where: short stacking energy: -130.165 Base-Backbone interact. energy: 0.358 local terms energy: -133.793799 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 3.098 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -618.309968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.309968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.483049 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -176.699 Base-Backbone interact. energy: -0.001 local terms energy: -162.117925 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -616.457346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.535856 (E_RNA) where: Base-Base interactions energy: -453.368 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.000 local terms energy: -163.167971 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -611.086849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.268583 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.001 local terms energy: -166.959330 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.996620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587685 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.006 local terms energy: -168.111114 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -594.895273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062890 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.001 local terms energy: -166.356043 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -579.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480035 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.003 local terms energy: -147.771745 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -577.621856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842683 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.002 local terms energy: -142.384080 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.638 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: 199 Temperature: 1.250000 Total energy: -565.208859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452291 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.004 local terms energy: -144.979336 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -555.580488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044833 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.636 local terms energy: -139.595509 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -490.455514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.970181 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -136.062 Base-Backbone interact. energy: 3.996 local terms energy: -134.275622 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.996401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.200027 (E_RNA) where: Base-Base interactions energy: -456.626 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.576 local terms energy: -150.998139 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -613.838260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.838260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.068814 (E_RNA) where: Base-Base interactions energy: -444.903 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.000 local terms energy: -169.165678 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -595.546691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789924 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.240 local terms energy: -149.902472 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -602.707407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874133 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.002 local terms energy: -164.217040 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -592.378772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716451 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.001 local terms energy: -146.134259 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.968 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -574.649187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887570 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.002 local terms energy: -138.198189 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.028 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -575.813951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967839 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.000 local terms energy: -143.468557 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -591.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752996 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.008 local terms energy: -152.903658 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -561.090351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817799 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.001 local terms energy: -146.734775 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -480.904310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.904310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.908016 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.686 local terms energy: -109.529383 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 4.004 (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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -616.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913736 (E_RNA) where: Base-Base interactions energy: -450.135 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.001 local terms energy: -166.777020 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.207234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607779 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.002 local terms energy: -156.393697 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.858 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -608.471260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.758405 (E_RNA) where: Base-Base interactions energy: -447.441 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.043 local terms energy: -161.460519 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -599.295365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678467 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.000 local terms energy: -158.729379 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.760 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -592.365980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700127 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.109528 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -590.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565510 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.002 local terms energy: -158.156839 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -580.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140984 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.156 local terms energy: -145.977307 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -48.432 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -569.246859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143360 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.294 local terms energy: -151.751442 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -561.648598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060389 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.007 local terms energy: -141.727938 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -48.036 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -474.949950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.955775 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.233 local terms energy: -115.016231 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 4.006 (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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -615.127624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.127624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.268777 (E_RNA) where: Base-Base interactions energy: -453.026 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -162.241728 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.398 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.134265 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.045 local terms energy: -162.257527 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -608.679389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806920 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.001 local terms energy: -163.393309 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.693 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: 202 Temperature: 1.050000 Total energy: -606.863328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.863328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975067 (E_RNA) where: Base-Base interactions energy: -452.457 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.518014 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.344 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -590.914401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.116389 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.123 local terms energy: -151.109150 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -584.914227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256199 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -166.473 Base-Backbone interact. energy: 1.156 local terms energy: -156.555430 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -576.806124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236354 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.125 local terms energy: -143.022766 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.733 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: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -569.162777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387539 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.156 local terms energy: -151.132006 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -561.537355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964072 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.003 local terms energy: -154.580411 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -499.131013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.524009 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -136.368 Base-Backbone interact. energy: 0.951 local terms energy: -142.848859 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 3.393 (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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -616.064882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271564 (E_RNA) where: Base-Base interactions energy: -451.172 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.000 local terms energy: -165.098978 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.499 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -611.161898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.325944 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.001 local terms energy: -165.062670 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -612.874025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.874025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.117198 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.913211 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -51.226 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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -603.946441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194772 (E_RNA) where: Base-Base interactions energy: -454.151 where: short stacking energy: -177.759 Base-Backbone interact. energy: -0.000 local terms energy: -150.043019 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -599.594694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848641 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.003 local terms energy: -160.001148 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -588.736030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.736030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004995 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.001 local terms energy: -154.498397 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.497 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -578.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664315 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -137.358460 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -578.943417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.943417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453652 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.338 local terms energy: -157.499768 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -564.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997924 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.000 local terms energy: -143.833333 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -483.308666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724560 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.254 local terms energy: -128.871309 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -620.793414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.793414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.009536 (E_RNA) where: Base-Base interactions energy: -454.678 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.001 local terms energy: -166.950459 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -606.569491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852785 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.280 local terms energy: -164.479531 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -608.724523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.024539 (E_RNA) where: Base-Base interactions energy: -451.684 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.217 local terms energy: -157.332298 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -599.727429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959915 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.004 local terms energy: -159.274922 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -591.970310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327685 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.007 local terms energy: -156.112981 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -579.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613429 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.286 local terms energy: -143.765685 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -583.529520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927439 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.008 local terms energy: -156.161171 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -576.787445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.787445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983200 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.122 local terms energy: -148.505462 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -48.412 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -571.859613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572027 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.001 local terms energy: -160.808431 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -467.036908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.513061 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -133.592 Base-Backbone interact. energy: 8.508 local terms energy: -131.105408 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -625.501058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.501058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.803425 (E_RNA) where: Base-Base interactions energy: -455.700 where: short stacking energy: -177.201 Base-Backbone interact. energy: -0.001 local terms energy: -170.397092 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -616.562518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.562518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.652254 (E_RNA) where: Base-Base interactions energy: -448.338 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.001 local terms energy: -169.168462 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -603.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551896 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.000 local terms energy: -163.613082 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -616.854956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.854956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.294618 (E_RNA) where: Base-Base interactions energy: -457.636 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.001 local terms energy: -159.658479 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -51.685 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -596.202420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541256 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.000 local terms energy: -153.889290 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.475 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -597.046658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.512558 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.000 local terms energy: -163.718529 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -579.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753245 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -141.282896 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.526 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -571.092003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423218 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.006 local terms energy: -140.431993 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -48.446 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -561.259438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394480 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.313 local terms energy: -132.345180 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -46.305 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -498.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.276801 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.161 local terms energy: -121.757219 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -613.314714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.314714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.508813 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.042 local terms energy: -175.011850 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -613.873264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.873264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.066732 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.000 local terms energy: -169.613044 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -603.832532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166603 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.002 local terms energy: -162.106498 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -596.115080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.247314 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.001 local terms energy: -167.345024 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.246 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -601.392126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.790351 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.001 local terms energy: -163.699196 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.524 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -588.218389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316767 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.001 local terms energy: -144.774057 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.192 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -592.032327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325307 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.002 local terms energy: -152.949549 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -576.131796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357457 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.123 local terms energy: -150.740274 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -559.035868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568301 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.003 local terms energy: -138.302069 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -467.507855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.507855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.147362 (E_RNA) where: Base-Base interactions energy: -361.951 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.230 local terms energy: -107.966725 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -616.174300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.174300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.495576 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.848378 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -606.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517771 (E_RNA) where: Base-Base interactions energy: -444.919 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.000 local terms energy: -161.598192 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -602.180146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.420482 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.000 local terms energy: -160.574232 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -605.767452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045360 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.002 local terms energy: -165.763047 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.454 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -593.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527306 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -171.610 Base-Backbone interact. energy: 0.062 local terms energy: -159.094328 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.122 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -585.039876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.458282 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.163 local terms energy: -155.460348 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -569.435641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.435641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906561 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -138.042272 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -569.898313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391759 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.000 local terms energy: -146.158062 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -564.986858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241273 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -139.596479 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -47.599 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: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -486.114711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.114711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.908216 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -134.774 Base-Backbone interact. energy: 1.086 local terms energy: -121.588708 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -618.089670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.089670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245235 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.002 local terms energy: -168.741963 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.956 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: 208 Temperature: 0.950000 Total energy: -620.766957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.766957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.977789 (E_RNA) where: Base-Base interactions energy: -456.668 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.197 local terms energy: -164.113097 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -601.230269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.404225 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.001 local terms energy: -161.776029 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -601.492409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.018950 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.001 local terms energy: -162.594056 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -597.063265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460317 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.000 local terms energy: -159.715654 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -52.035 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -588.010137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.010137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348337 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.173 local terms energy: -159.457191 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -571.328208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.657596 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.157 local terms energy: -146.568031 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.048 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -570.545474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864693 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.000 local terms energy: -144.826175 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.877 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -501.516170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.516170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038955 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -139.082 Base-Backbone interact. energy: 2.717 local terms energy: -120.777395 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -551.367951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388911 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.002 local terms energy: -147.445446 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -612.713942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.713942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964323 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.009 local terms energy: -169.379552 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.297701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454391 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.003 local terms energy: -166.221475 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -599.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186405 (E_RNA) where: Base-Base interactions energy: -445.555 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.002 local terms energy: -153.629552 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -593.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781950 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.027 local terms energy: -160.598581 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -50.632 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -585.525301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051334 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.051 local terms energy: -156.577375 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.592 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -585.658417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058514 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.239 local terms energy: -162.765897 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -585.735660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.735660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895085 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.001 local terms energy: -153.884611 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.682 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: 209 Temperature: 1.250000 Total energy: -574.271994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944496 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.124129 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.512 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -503.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.365253 (E_RNA) where: Base-Base interactions energy: -374.613 where: short stacking energy: -135.007 Base-Backbone interact. energy: 0.322 local terms energy: -131.075028 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -564.120963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.822834 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.001 local terms energy: -146.180938 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.702 (S_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: 210 Temperature: 0.900000 Total energy: -615.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181076 (E_RNA) where: Base-Base interactions energy: -452.363 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.280 local terms energy: -163.538100 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -605.140012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.140012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243168 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.287 local terms energy: -154.335258 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.635 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -613.793849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.793849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.977181 (E_RNA) where: Base-Base interactions energy: -449.431 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.000 local terms energy: -164.546278 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -597.057125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626659 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.010 local terms energy: -159.152805 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -602.075936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156291 (E_RNA) where: Base-Base interactions energy: -447.197 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.001 local terms energy: -154.958382 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.788 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: 210 Temperature: 1.150000 Total energy: -583.832334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055221 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.001 local terms energy: -151.801024 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.859 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -575.884037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964039 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -147.061798 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -580.033434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311937 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -144.708678 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -50.224 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -576.352698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570018 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -144.353257 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.055 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -487.712810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.712810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.374155 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -134.214 Base-Backbone interact. energy: 4.226 local terms energy: -116.405333 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.661 (S_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: 211 Temperature: 0.900000 Total energy: -623.119862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.119862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.318365 (E_RNA) where: Base-Base interactions energy: -451.421 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.006 local terms energy: -171.891653 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.265 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -622.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.802224 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.000 local terms energy: -168.553944 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -605.090116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259703 (E_RNA) where: Base-Base interactions energy: -445.956 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.281 local terms energy: -159.023037 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -600.500550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763353 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.001 local terms energy: -156.004048 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -592.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747113 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.336334 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.374 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: 211 Temperature: 1.150000 Total energy: -591.940592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205864 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.002 local terms energy: -150.802466 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -580.573077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891375 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.010 local terms energy: -155.877530 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -570.842398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082919 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.006 local terms energy: -154.963578 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -572.429564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694746 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.000 local terms energy: -148.182864 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.612 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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -487.300140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.849764 (E_RNA) where: Base-Base interactions energy: -376.544 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.109 local terms energy: -112.197011 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -621.165241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.165241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.307713 (E_RNA) where: Base-Base interactions energy: -452.519 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.007 local terms energy: -168.781609 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -52.209 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.289196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683532 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.014 local terms energy: -166.609299 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.716 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -609.558712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.558712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614840 (E_RNA) where: Base-Base interactions energy: -451.656 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.958308 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.400 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -606.079340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293274 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.042 local terms energy: -164.504407 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -566.081250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.081250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203635 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.057 local terms energy: -148.749115 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.621 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -588.660109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116466 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.778587 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.902 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: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -577.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282356 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.576 local terms energy: -156.807222 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.905 (S_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: 212 Temperature: 1.250000 Total energy: -560.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336193 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.158 local terms energy: -156.361135 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.749 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -556.618045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956495 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.100 local terms energy: -132.412281 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -46.696 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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -471.572017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.572017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.229485 (E_RNA) where: Base-Base interactions energy: -336.370 where: short stacking energy: -127.941 Base-Backbone interact. energy: 0.353 local terms energy: -138.212457 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -620.495767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.495767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.782592 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.001 local terms energy: -168.504028 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -611.404902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.404902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.681138 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.000 local terms energy: -169.926958 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.196 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -611.077248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.279731 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.167 local terms energy: -166.659600 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -598.440413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942276 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.001 local terms energy: -157.268942 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -578.664261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712646 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -163.997 Base-Backbone interact. energy: 0.082 local terms energy: -149.341362 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -46.134 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: 213 Temperature: 1.150000 Total energy: -578.731822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.731822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145460 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.003 local terms energy: -139.647842 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -569.483331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862433 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.050 local terms energy: -143.302187 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -570.711951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908177 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.000 local terms energy: -156.614304 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -46.580 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -572.278197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407393 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.239 local terms energy: -134.186498 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.019 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -488.148505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.533440 (E_RNA) where: Base-Base interactions energy: -361.871 where: short stacking energy: -134.534 Base-Backbone interact. energy: 0.737 local terms energy: -128.399322 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -627.290362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.290362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.425933 (E_RNA) where: Base-Base interactions energy: -459.557 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.005 local terms energy: -167.863957 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -613.689406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.689406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.793688 (E_RNA) where: Base-Base interactions energy: -451.370 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.422739 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -601.013287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314589 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.122 local terms energy: -158.184457 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -52.246 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -591.230634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323337 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.003 local terms energy: -149.327016 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -592.544389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628442 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.458 local terms energy: -153.092287 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.340 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: 214 Temperature: 1.150000 Total energy: -588.939192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310492 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.281 local terms energy: -158.306644 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.508 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -578.186739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626587 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.087 local terms energy: -152.138953 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -570.163137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254260 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.006 local terms energy: -144.676942 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.206 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -557.115727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.845911 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.007 local terms energy: -144.247250 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.730 (S_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: 214 Temperature: 1.350000 Total energy: -492.347763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486445 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.781 local terms energy: -120.480086 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.139 (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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -616.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.025899 (E_RNA) where: Base-Base interactions energy: -456.607 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.418113 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -617.947087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.947087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.131923 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -176.778 Base-Backbone interact. energy: -0.010 local terms energy: -167.670245 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -52.369 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: 215 Temperature: 1.000000 Total energy: -609.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154673 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.156 local terms energy: -160.400460 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -605.297354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488444 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.004 local terms energy: -166.478008 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.228 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -587.367861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651020 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.014 local terms energy: -155.844506 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.665 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -579.734421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.895804 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.497 local terms energy: -148.927916 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.573 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -568.077131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.551823 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.003 local terms energy: -141.367664 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.818 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -575.848595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047625 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.003 local terms energy: -150.154981 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.511 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: 215 Temperature: 1.300000 Total energy: -549.479508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800636 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -156.495 Base-Backbone interact. energy: 1.145 local terms energy: -149.306247 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -47.776 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -505.575218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.575218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.446300 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.855 local terms energy: -136.520714 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.665661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896709 (E_RNA) where: Base-Base interactions energy: -453.147 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.748496 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.159 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -605.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627972 (E_RNA) where: Base-Base interactions energy: -448.142 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -157.484682 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -610.384048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723802 (E_RNA) where: Base-Base interactions energy: -448.950 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.124 local terms energy: -161.650099 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.744 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -600.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906092 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.004 local terms energy: -163.094988 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -596.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839331 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.002 local terms energy: -157.537927 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -574.479322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961731 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.213 local terms energy: -143.793116 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -580.457361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.457361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195148 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.148 local terms energy: -159.682571 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -578.273284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.732043 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.002 local terms energy: -144.306519 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.352 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -492.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.843408 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -132.213 Base-Backbone interact. energy: -1.729 local terms energy: -137.947538 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 3.975 (S_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: 216 Temperature: 1.350000 Total energy: -557.148726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554905 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -152.734 Base-Backbone interact. energy: 1.491 local terms energy: -154.531097 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -617.160187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.160187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.231707 (E_RNA) where: Base-Base interactions energy: -454.481 where: short stacking energy: -182.400 Base-Backbone interact. energy: -0.004 local terms energy: -162.747164 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -615.849727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018127 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -174.427 Base-Backbone interact. energy: -0.027 local terms energy: -164.050429 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -603.298648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387939 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.042 local terms energy: -159.070939 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -583.387336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631500 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.003 local terms energy: -138.862723 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.784 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -592.146356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249640 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.001 local terms energy: -147.792442 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -582.612864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913616 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.044 local terms energy: -162.417816 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -574.480867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.480867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902703 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.070916 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -50.416 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -568.096384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273150 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.025 local terms energy: -139.625430 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.265 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -512.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.070374 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.689 local terms energy: -127.599763 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -42.451 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -556.216235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106943 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.012 local terms energy: -137.464509 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -44.887 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -621.225325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.225325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.256371 (E_RNA) where: Base-Base interactions energy: -455.042 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.002 local terms energy: -166.212336 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.428 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: 218 Temperature: 0.950000 Total energy: -610.859145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077314 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.000 local terms energy: -161.280693 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -610.123948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402612 (E_RNA) where: Base-Base interactions energy: -447.410 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.992696 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.095 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -591.070747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374378 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -150.579586 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.078 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -587.601223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919095 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.239 local terms energy: -160.035758 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -603.951137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126489 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -176.573 Base-Backbone interact. energy: -0.026 local terms energy: -158.762991 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -584.103477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.469344 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -145.226973 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -571.763558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676466 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.918 local terms energy: -146.438563 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -559.910916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430260 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.000 local terms energy: -140.769481 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.519 (S_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: 218 Temperature: 1.350000 Total energy: -504.304907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.304907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330717 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -146.051 Base-Backbone interact. energy: 1.565 local terms energy: -132.013700 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 1.026 (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: 219 Temperature: 0.900000 Total energy: -621.861351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.176587 (E_RNA) where: Base-Base interactions energy: -458.428 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.001 local terms energy: -163.747252 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.880 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -602.566206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244411 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.102460 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -601.191130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315670 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.889843 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -51.581 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -597.761171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.761171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244248 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -163.074426 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -587.255762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712008 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.003 local terms energy: -147.246510 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -588.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949176 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.276049 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.944 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -587.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941372 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.000 local terms energy: -156.829481 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.338 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -571.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440597 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.022 local terms energy: -141.285997 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -564.585366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823574 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.003 local terms energy: -142.103941 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -47.860 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -478.932237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.932237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.924316 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.405 local terms energy: -128.524110 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 1.992 (S_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: 220 Temperature: 0.900000 Total energy: -614.703191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.703191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.871978 (E_RNA) where: Base-Base interactions energy: -451.843 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.123 local terms energy: -164.945197 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -609.994308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339274 (E_RNA) where: Base-Base interactions energy: -443.206 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.001 local terms energy: -167.133100 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.929 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.409468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590247 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -167.598969 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.124 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: 220 Temperature: 1.050000 Total energy: -603.059010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.059010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611659 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.956872 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -590.676172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978301 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -158.787198 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.038 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.012675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433339 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.218 local terms energy: -156.040703 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.123 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -571.841673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668254 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.002 local terms energy: -149.174642 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -562.473333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809564 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.002 local terms energy: -139.474941 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -564.301109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943033 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.000 local terms energy: -143.056803 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.642 (S_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: 220 Temperature: 1.350000 Total energy: -489.009185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760438 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -132.134 Base-Backbone interact. energy: 0.210 local terms energy: -111.110414 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -619.059456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.059456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175803 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.282 local terms energy: -170.157359 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -613.154464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335873 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.092 local terms energy: -168.154837 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.092 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -604.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822591 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.000 local terms energy: -162.958281 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.432 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -610.097139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.392925 (E_RNA) where: Base-Base interactions energy: -442.658 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.000 local terms energy: -167.734111 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -592.563888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759277 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.002 local terms energy: -155.921321 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -587.234214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507463 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.003 local terms energy: -151.368491 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -51.333 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -572.776009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912137 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.042 local terms energy: -146.523989 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -579.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862877 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.005 local terms energy: -146.096838 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.866 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -561.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861595 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.243 local terms energy: -142.055710 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.333 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -501.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.870278 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.463 local terms energy: -122.591906 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.357964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619649 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.001 local terms energy: -165.938806 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.956 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -618.008709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.008709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.112834 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.001 local terms energy: -167.376704 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -608.860831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019821 (E_RNA) where: Base-Base interactions energy: -452.409 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.000 local terms energy: -156.610567 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -598.235866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316686 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.000 local terms energy: -159.875133 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.657 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -587.167207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.167207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432406 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.239 local terms energy: -152.586645 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -576.843952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.843952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147326 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.239 local terms energy: -146.598814 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -582.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564426 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.002 local terms energy: -149.925300 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.724 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -569.045274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358123 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.157 local terms energy: -153.056884 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -558.784080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.784080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314033 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -132.819548 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.945 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -452.198307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.198307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.229249 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -129.342 Base-Backbone interact. energy: 3.038 local terms energy: -118.960240 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -613.616114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.616114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.819658 (E_RNA) where: Base-Base interactions energy: -451.021 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.001 local terms energy: -163.064567 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -614.789449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137272 (E_RNA) where: Base-Base interactions energy: -451.038 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.098707 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -604.171700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592487 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.721827 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.379 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.500906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280074 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.003 local terms energy: -156.900092 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.725 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -591.878653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410457 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.239 local terms energy: -161.768460 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.825 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -588.804737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.804737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057977 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.002 local terms energy: -153.370458 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -582.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890131 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.002 local terms energy: -152.315645 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -564.057783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609330 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.010 local terms energy: -150.789068 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -569.871921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191108 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.042 local terms energy: -154.689666 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -458.504026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.504026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.700003 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -120.179 Base-Backbone interact. energy: 0.287 local terms energy: -113.370544 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -618.410322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.410322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.485594 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.941174 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.306 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: 224 Temperature: 0.950000 Total energy: -601.289172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435695 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.004 local terms energy: -156.637239 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774971 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.045 local terms energy: -150.759285 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.353 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -601.289590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574651 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.002 local terms energy: -167.718213 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -592.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574855 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.239 local terms energy: -159.262557 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -583.449436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589580 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.001 local terms energy: -148.334291 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.843 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -582.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035209 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.000 local terms energy: -156.643291 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -569.968506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330988 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.000 local terms energy: -151.787147 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -559.749944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238014 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.004 local terms energy: -140.322970 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.415 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -494.362910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918405 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -129.764 Base-Backbone interact. energy: 2.884 local terms energy: -134.294044 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -33.743 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -621.449567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.846558 (E_RNA) where: Base-Base interactions energy: -454.393 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.290 local terms energy: -167.163662 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -53.306 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -616.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.585678 (E_RNA) where: Base-Base interactions energy: -454.165 where: short stacking energy: -177.280 Base-Backbone interact. energy: -0.045 local terms energy: -162.375786 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.216 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: 225 Temperature: 1.000000 Total energy: -600.535982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657476 (E_RNA) where: Base-Base interactions energy: -443.038 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.042 local terms energy: -157.577094 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -588.250771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.250771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648369 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.158 local terms energy: -150.525594 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -584.017297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468172 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.006 local terms energy: -151.811552 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -49.593 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -586.796481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020376 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.084 local terms energy: -150.443318 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -578.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314312 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.575 local terms energy: -149.437430 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -569.161179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394967 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -142.731514 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -558.454542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519973 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.003 local terms energy: -128.094859 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -46.167 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -466.543540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.008070 (E_RNA) where: Base-Base interactions energy: -343.248 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.530 local terms energy: -128.230778 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -623.760549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.760549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.845382 (E_RNA) where: Base-Base interactions energy: -455.829 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.000 local terms energy: -168.016202 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -614.541808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698401 (E_RNA) where: Base-Base interactions energy: -448.367 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.006 local terms energy: -166.324653 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -599.880323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221512 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.006 local terms energy: -153.106933 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.834 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -594.601463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120253 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.003 local terms energy: -155.650524 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -599.711079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824175 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.004 local terms energy: -164.278852 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.544 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -582.414090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975864 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.002 local terms energy: -156.191878 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -576.995281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369357 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.004 local terms energy: -146.190245 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.303 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -561.401152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609235 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.002 local terms energy: -134.215247 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -46.246 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -556.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219360 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.042 local terms energy: -141.443716 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.406 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -488.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.143278 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.232 local terms energy: -124.914026 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -618.254650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.254650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.547590 (E_RNA) where: Base-Base interactions energy: -456.607 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.003 local terms energy: -162.857806 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.756543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791959 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.003 local terms energy: -160.643591 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -605.945770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114646 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -164.447 Base-Backbone interact. energy: 0.368 local terms energy: -169.023607 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.808 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -595.869869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087895 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -170.356421 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -52.594 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: 227 Temperature: 1.100000 Total energy: -581.993510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335231 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.003 local terms energy: -147.974415 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.553 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -580.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.634968 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -150.077246 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -579.761817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405786 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.000 local terms energy: -154.412386 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -562.346184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537483 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.212 local terms energy: -146.155313 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -47.541 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -554.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824484 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.001 local terms energy: -136.302209 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -481.243304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.243304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556437 (E_RNA) where: Base-Base interactions energy: -360.047 where: short stacking energy: -130.042 Base-Backbone interact. energy: 2.679 local terms energy: -127.188614 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -615.369458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635847 (E_RNA) where: Base-Base interactions energy: -455.195 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.004 local terms energy: -160.436550 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -613.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029772 (E_RNA) where: Base-Base interactions energy: -458.799 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.004 local terms energy: -155.226694 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -606.691803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963774 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.044 local terms energy: -163.743149 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -596.107373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632946 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.000 local terms energy: -159.104495 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.806 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -595.468151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767837 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.156 local terms energy: -151.919584 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -577.897713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.897713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201686 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.000 local terms energy: -153.374829 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -573.991826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236355 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -145.700621 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -577.190067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806898 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.001 local terms energy: -158.327326 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -555.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972962 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.001 local terms energy: -136.522483 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -48.228 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -494.266365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661711 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -143.602 Base-Backbone interact. energy: 1.600 local terms energy: -139.857475 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -613.819186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.819186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911432 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.743325 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -604.198460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550766 (E_RNA) where: Base-Base interactions energy: -447.492 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -157.057906 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.777 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -605.718189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.718189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939722 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.002 local terms energy: -160.523325 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.256 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -593.602592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660769 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.291 local terms energy: -156.192261 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.950 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -598.616170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076498 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.000 local terms energy: -159.013425 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.188 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -581.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560591 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.491 local terms energy: -142.945579 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -576.480968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003718 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.003 local terms energy: -153.124885 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -566.796224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893198 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.292 local terms energy: -135.094940 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -563.678755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805067 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.006 local terms energy: -138.908575 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -485.081316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.081316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770907 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.556 local terms energy: -123.573699 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.305857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.305857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.515963 (E_RNA) where: Base-Base interactions energy: -456.285 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.001 local terms energy: -156.229972 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -47.468 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -609.406815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.406815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.624438 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.211 local terms energy: -162.441071 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -596.229967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330203 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.020 local terms energy: -157.746308 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.595 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: 230 Temperature: 1.050000 Total energy: -596.609471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181485 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.238 local terms energy: -160.457231 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -596.541391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848156 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.001 local terms energy: -151.633581 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.732 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: 230 Temperature: 1.150000 Total energy: -565.448290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787249 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.046 local terms energy: -141.685333 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.236 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -571.296581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573261 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.016 local terms energy: -139.653816 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -45.110 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -565.170726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334274 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.002 local terms energy: -130.717902 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -47.415 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -545.701296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.701296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991217 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.021 local terms energy: -135.553973 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -484.898312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.868729 (E_RNA) where: Base-Base interactions energy: -359.513 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.171 local terms energy: -128.184180 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -613.193196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.193196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523761 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.001 local terms energy: -163.016465 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.343 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -613.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.053366 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.122 local terms energy: -170.274461 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.072 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -599.098857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.098857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373088 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.003 local terms energy: -152.564266 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -47.705 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: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -603.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566055 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.481392 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.437369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907803 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -145.613399 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -576.749301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012156 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.010 local terms energy: -146.745891 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -568.659196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114357 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.010 local terms energy: -152.524492 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -581.189050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343549 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.222 local terms energy: -150.910870 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -575.682427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900953 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.244 local terms energy: -141.201099 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -505.117324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.117324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.390281 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -143.876 Base-Backbone interact. energy: 2.001 local terms energy: -133.438834 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -615.772875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018063 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.002 local terms energy: -169.852343 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.851316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157067 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.001 local terms energy: -158.837840 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -618.829991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843063 (E_RNA) where: Base-Base interactions energy: -453.608 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.411 local terms energy: -164.824082 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -587.345535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.697987 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.015 local terms energy: -142.975142 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -47.541 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -595.401326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425139 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.001 local terms energy: -152.404689 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -575.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665795 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.123 local terms energy: -151.651875 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.549 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -576.219583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860641 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.157 local terms energy: -147.928645 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -570.412095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546346 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.006 local terms energy: -137.152199 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -51.242 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -569.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612231 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.030 local terms energy: -145.659543 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -494.974006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.974006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.687411 (E_RNA) where: Base-Base interactions energy: -364.266 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.551 local terms energy: -132.870518 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 2.713 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -618.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.581138 (E_RNA) where: Base-Base interactions energy: -453.604 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.002 local terms energy: -164.975037 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.834 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -611.269673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.633217 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.001 local terms energy: -162.235662 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.826 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: 233 Temperature: 1.000000 Total energy: -605.826326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.905642 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.005 local terms energy: -166.964971 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.260 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -602.599778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958238 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.002 local terms energy: -161.420294 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -581.775250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861466 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.042 local terms energy: -154.313794 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -581.809220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908209 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.036 local terms energy: -163.163954 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -567.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879411 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.001 local terms energy: -140.538969 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.398 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -568.829373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076101 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -160.465 Base-Backbone interact. energy: 0.370 local terms energy: -151.759223 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.912 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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -553.258562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183921 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.007 local terms energy: -149.881253 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.925 (S_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: 233 Temperature: 1.350000 Total energy: -478.170491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.170491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979230 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.779 local terms energy: -119.750970 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 4.809 (S_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: 234 Temperature: 0.900000 Total energy: -612.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.652748 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.004 local terms energy: -161.843572 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.972 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -608.375939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698672 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.002 local terms energy: -166.479194 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -604.196450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611730 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.005 local terms energy: -162.315311 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.806 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -599.948404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668121 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.041 local terms energy: -159.586666 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -603.847114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.958456 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.001 local terms energy: -152.629081 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -595.737428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305181 (E_RNA) where: Base-Base interactions energy: -434.645 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.285 local terms energy: -161.374674 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -582.730174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088459 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -164.464 Base-Backbone interact. energy: 0.086 local terms energy: -154.377601 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -47.311 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: 234 Temperature: 1.250000 Total energy: -573.430844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649018 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.239 local terms energy: -145.738476 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -542.007587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602567 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -153.309 Base-Backbone interact. energy: 1.530 local terms energy: -137.307107 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -482.984349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.984349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.487120 (E_RNA) where: Base-Base interactions energy: -372.623 where: short stacking energy: -136.526 Base-Backbone interact. energy: 0.798 local terms energy: -111.662286 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -38.857 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -623.187923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.187923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.275967 (E_RNA) where: Base-Base interactions energy: -452.651 where: short stacking energy: -178.189 Base-Backbone interact. energy: -0.000 local terms energy: -170.624845 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.779761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847413 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.240 local terms energy: -161.415519 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.602 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -600.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773611 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.000 local terms energy: -161.551871 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.894 (S_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: 235 Temperature: 1.050000 Total energy: -591.935565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262356 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.007 local terms energy: -156.489769 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -601.737924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.737924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945447 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.002 local terms energy: -159.076639 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -588.807859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.009320 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.003 local terms energy: -147.841807 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -49.729 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -574.580860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078435 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.004 local terms energy: -154.224262 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.412 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -587.472557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764977 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.002 local terms energy: -160.308935 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -48.548 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -548.319657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692215 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.011 local terms energy: -134.510461 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -506.094007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.094007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720306 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -141.064 Base-Backbone interact. energy: 2.817 local terms energy: -133.016629 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -611.821250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.821250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075427 (E_RNA) where: Base-Base interactions energy: -448.727 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.592 local terms energy: -162.756709 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -600.113018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581184 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.001 local terms energy: -165.257467 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -605.862518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041942 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.001 local terms energy: -155.620116 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -590.878500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119913 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.022 local terms energy: -155.804748 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -48.350 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.230673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.641527 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.088783 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -588.649853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708286 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.002 local terms energy: -156.719710 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -580.877186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001063 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.000 local terms energy: -147.175592 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -567.029382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481976 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.004 local terms energy: -140.586201 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.472 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -551.920978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558551 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.128 local terms energy: -130.811182 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -489.044714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.044714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.915293 (E_RNA) where: Base-Base interactions energy: -368.634 where: short stacking energy: -137.213 Base-Backbone interact. energy: 1.271 local terms energy: -122.552514 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -608.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595029 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.000 local terms energy: -156.956610 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -47.416 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: 237 Temperature: 0.950000 Total energy: -614.900823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.900823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.980584 (E_RNA) where: Base-Base interactions energy: -449.183 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.312 local terms energy: -165.485301 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -604.571791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.571791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.600005 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.002 local terms energy: -166.049032 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.988 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -598.456570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.456570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569027 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.002 local terms energy: -159.906138 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -599.889058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975488 (E_RNA) where: Base-Base interactions energy: -448.447 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -151.528282 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -584.313534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.313534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430267 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.002 local terms energy: -155.457876 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -575.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132971 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -144.296087 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.078 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -572.124433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366506 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -146.498244 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -50.815 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -557.130323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335942 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.004 local terms energy: -129.755026 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.462 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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -481.239827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283178 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -129.325 Base-Backbone interact. energy: 1.681 local terms energy: -118.124409 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 2.043 (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: 238 Temperature: 0.900000 Total energy: -616.990136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.062530 (E_RNA) where: Base-Base interactions energy: -451.429 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.158 local terms energy: -165.475009 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.638 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: 238 Temperature: 0.950000 Total energy: -612.279207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325976 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.002 local terms energy: -161.156271 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -51.679 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: 238 Temperature: 1.000000 Total energy: -596.206841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591513 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.166 local terms energy: -159.971016 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -594.162365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334823 (E_RNA) where: Base-Base interactions energy: -445.052 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.008 local terms energy: -149.274740 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.308 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -591.959323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.959323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243892 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -146.152789 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.417 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -580.495139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.495139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.597857 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.002 local terms energy: -153.007740 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -572.799064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319235 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.528 local terms energy: -150.652357 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.816 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: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -565.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871732 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.243 local terms energy: -140.580146 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -561.033345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877276 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.282 local terms energy: -147.558979 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -50.609 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -481.526937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.108546 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.169 local terms energy: -123.766061 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -616.879594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.879594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.370539 (E_RNA) where: Base-Base interactions energy: -451.182 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.000 local terms energy: -166.188334 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -610.412918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.660852 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.003 local terms energy: -162.667208 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.280 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -591.935669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107977 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.019 local terms energy: -155.056846 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -606.292642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671939 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.000 local terms energy: -168.721007 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -590.022352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.421730 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.002 local terms energy: -154.462303 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -588.791508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130779 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.009 local terms energy: -157.707598 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.733 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -577.689286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890262 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.000 local terms energy: -145.712283 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -581.321199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682953 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.009 local terms energy: -147.818392 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -568.055837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.107290 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.006 local terms energy: -150.387047 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -498.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235868 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -137.846 Base-Backbone interact. energy: 0.846 local terms energy: -135.277895 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -617.883367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.883367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.061904 (E_RNA) where: Base-Base interactions energy: -447.862 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.157 local terms energy: -170.043331 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.109 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.359786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656062 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.000 local terms energy: -164.019365 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208570 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.155 local terms energy: -150.802250 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.157 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -604.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341526 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.001 local terms energy: -158.479523 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -596.654526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979581 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.001 local terms energy: -153.675161 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -584.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900866 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -153.631659 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.416 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -580.887165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.887165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275494 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.124 local terms energy: -147.409417 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.355 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -575.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.936638 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.002 local terms energy: -146.678794 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -566.079681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098959 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.004 local terms energy: -141.030488 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -469.577915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.577915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.891487 (E_RNA) where: Base-Base interactions energy: -361.459 where: short stacking energy: -132.767 Base-Backbone interact. energy: 0.087 local terms energy: -109.519861 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.638516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703902 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.004 local terms energy: -163.818547 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.722 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: 241 Temperature: 0.950000 Total energy: -604.281379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.775376 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.042 local terms energy: -167.411167 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -603.063068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.063068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174497 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.985685 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.454 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -596.242544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348678 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.010 local terms energy: -163.549686 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -592.961066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.231451 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.001 local terms energy: -156.138876 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.187 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.997403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.997403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378883 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.000 local terms energy: -149.916946 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -579.826024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628935 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.006 local terms energy: -148.836940 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -571.110775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293536 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -142.274558 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -542.153450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540224 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.004 local terms energy: -121.580694 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -43.184 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -492.096286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.076632 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -135.364 Base-Backbone interact. energy: 0.491 local terms energy: -120.416177 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -612.165094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355425 (E_RNA) where: Base-Base interactions energy: -447.682 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.281 local terms energy: -164.391694 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -614.352992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471467 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.718329 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -602.628077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.628077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951756 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.004 local terms energy: -163.522117 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.640 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639122 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.000 local terms energy: -153.258284 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696201 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.008 local terms energy: -156.796038 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -577.168092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561345 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -148.804266 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -581.593825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785731 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.000 local terms energy: -143.934584 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.477 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -562.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101770 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.631 local terms energy: -132.212291 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.997 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: 242 Temperature: 1.300000 Total energy: -553.234025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514735 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.003 local terms energy: -129.562992 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -477.448150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.448150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520838 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -136.647 Base-Backbone interact. energy: 2.293 local terms energy: -121.486570 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -622.577853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.577853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.595861 (E_RNA) where: Base-Base interactions energy: -458.072 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.003 local terms energy: -164.521420 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.149 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: 243 Temperature: 0.950000 Total energy: -616.420241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.420241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.637282 (E_RNA) where: Base-Base interactions energy: -456.944 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.001 local terms energy: -159.692689 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -603.950421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144870 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.575 local terms energy: -159.490547 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -600.345725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868681 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.002 local terms energy: -155.732499 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -589.415070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038541 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.157 local terms energy: -152.125292 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -588.912152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198798 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.375 local terms energy: -158.798040 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -577.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223013 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.001 local terms energy: -143.626994 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -47.180 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -564.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033454 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.057 local terms energy: -144.814083 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -551.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647429 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -162.312 Base-Backbone interact. energy: 0.260 local terms energy: -138.201402 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -490.968773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.484247 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -137.508 Base-Backbone interact. energy: 2.191 local terms energy: -116.595565 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -618.143664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.273269 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -168.451663 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -616.443115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.443115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.526442 (E_RNA) where: Base-Base interactions energy: -453.108 where: short stacking energy: -176.299 Base-Backbone interact. energy: -0.001 local terms energy: -163.417878 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -610.700876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.700876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.879168 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.000 local terms energy: -163.864427 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.960 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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -596.615019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080537 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -168.743 Base-Backbone interact. energy: 0.149 local terms energy: -152.742898 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -596.938683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178912 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.004 local terms energy: -158.464410 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -585.133790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339286 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.002 local terms energy: -151.544806 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -575.501311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986734 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.002 local terms energy: -144.186817 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -561.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463582 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.043 local terms energy: -141.968783 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.712 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -561.924907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047144 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.804 local terms energy: -146.493589 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -473.749478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.749478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.316815 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -136.377 Base-Backbone interact. energy: 3.093 local terms energy: -118.640155 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 3.567 (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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -624.840772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.984320 (E_RNA) where: Base-Base interactions energy: -457.258 where: short stacking energy: -176.050 Base-Backbone interact. energy: -0.291 local terms energy: -167.434874 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.691 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.671572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948497 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.649411 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -602.081504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120296 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -156.785393 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -593.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458403 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.023 local terms energy: -158.668265 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -584.886381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.548730 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.014 local terms energy: -152.692378 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -583.751880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382322 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.004 local terms energy: -154.732560 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -579.221545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407469 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.041 local terms energy: -150.501883 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -51.660 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -575.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149350 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.595 local terms energy: -156.240663 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -562.663221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774398 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.130 local terms energy: -147.027122 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -450.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.750744 (E_RNA) where: Base-Base interactions energy: -340.014 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.512 local terms energy: -115.224840 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -621.440107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.440107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.639891 (E_RNA) where: Base-Base interactions energy: -454.655 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.002 local terms energy: -166.982608 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.948 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -617.452664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.452664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.617670 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.001 local terms energy: -170.392942 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.195777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283104 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.979114 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -584.126322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542726 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.392 local terms energy: -150.203495 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.927 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -592.668323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766670 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -158.876291 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.476 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: 246 Temperature: 1.150000 Total energy: -588.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077928 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -168.964 Base-Backbone interact. energy: 1.643 local terms energy: -153.159564 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -50.095 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -568.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138447 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.412 local terms energy: -147.632758 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -570.227180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452809 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.279 local terms energy: -153.622427 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -569.631128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025072 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.292 local terms energy: -134.730115 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -501.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.636828 (E_RNA) where: Base-Base interactions energy: -382.459 where: short stacking energy: -141.155 Base-Backbone interact. energy: 0.238 local terms energy: -122.415953 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -618.071744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.071744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247864 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.122 local terms energy: -163.252391 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -52.535 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -617.927465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.927465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.962984 (E_RNA) where: Base-Base interactions energy: -453.876 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.009 local terms energy: -164.078418 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -52.091 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: 247 Temperature: 1.000000 Total energy: -602.362442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.362442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594018 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.122 local terms energy: -162.064754 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -602.731896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392432 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.001 local terms energy: -164.562084 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -573.484847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050657 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.030 local terms energy: -152.108076 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -46.543 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: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.304459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647926 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.162 local terms energy: -147.098109 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -575.173769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451528 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -148.490110 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -47.315 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -566.956887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236449 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.075 local terms energy: -146.795296 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -46.344 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -574.572336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781741 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.001 local terms energy: -151.258685 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.512 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -503.424887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.424887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704178 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -142.484 Base-Backbone interact. energy: 8.630 local terms energy: -137.721535 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -615.933695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.933695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.064321 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.001 local terms energy: -170.755146 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -614.045842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.045842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.312453 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.000 local terms energy: -169.203685 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -609.158629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616929 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.002 local terms energy: -169.643271 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.529 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -597.411272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.648578 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.002 local terms energy: -161.103744 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.408 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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -589.306465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424890 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.261 local terms energy: -158.978097 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.886 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: 248 Temperature: 1.150000 Total energy: -581.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566294 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.082 local terms energy: -158.211977 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -584.889338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.105840 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.051 local terms energy: -157.431769 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -570.406455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940363 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.008 local terms energy: -151.435787 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -51.028 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -563.443628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778507 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.023 local terms energy: -139.779729 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.002 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -487.575492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.876240 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.038 local terms energy: -120.843357 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 1.301 (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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -617.827458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.827458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.907517 (E_RNA) where: Base-Base interactions energy: -450.072 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.008 local terms energy: -167.827641 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -613.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729162 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -170.415367 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -601.842668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067376 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.018 local terms energy: -162.567467 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.830 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -599.716327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854964 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.003 local terms energy: -153.235965 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.120680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342370 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -165.771 Base-Backbone interact. energy: 2.021 local terms energy: -139.856860 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -46.775 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -585.150276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264772 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.000 local terms energy: -140.489730 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.216 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -580.146543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389156 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.002 local terms energy: -136.708745 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -559.426965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049531 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.000 local terms energy: -141.717269 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -571.356437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883942 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.241 local terms energy: -150.461153 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -462.276622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131510 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.088 local terms energy: -107.286174 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.532040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.532040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753852 (E_RNA) where: Base-Base interactions energy: -452.735 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.021 local terms energy: -160.997901 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -613.220559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.381136 (E_RNA) where: Base-Base interactions energy: -452.379 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.000826 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -52.647 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -597.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.710170 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.002 local terms energy: -156.739667 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -598.106665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305328 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.001 local terms energy: -151.942174 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -50.007 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038983 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.001 local terms energy: -143.902739 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.547 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -589.495937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771123 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.001 local terms energy: -157.307297 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -562.828242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188381 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.001 local terms energy: -143.302507 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -571.694290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057572 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.576 local terms energy: -147.413454 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -568.470116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947973 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.839 local terms energy: -154.062941 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -454.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.965107 (E_RNA) where: Base-Base interactions energy: -354.302 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.437 local terms energy: -101.226192 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.451661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.451661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.866679 (E_RNA) where: Base-Base interactions energy: -447.568 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.002 local terms energy: -163.297366 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -610.842946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.842946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988952 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.272 local terms energy: -165.404823 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -612.162896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.213548 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -167.098294 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -53.540 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: 251 Temperature: 1.050000 Total energy: -595.211533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725755 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.198 local terms energy: -161.333988 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -596.236909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452320 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.004 local terms energy: -152.318025 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -579.756581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043085 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.010 local terms energy: -144.282118 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -580.260067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560462 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -151.766606 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -574.153595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.153595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.544138 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.139 local terms energy: -147.387009 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.217 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -555.227656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500518 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.002 local terms energy: -135.223373 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -479.258216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491872 (E_RNA) where: Base-Base interactions energy: -353.087 where: short stacking energy: -135.177 Base-Backbone interact. energy: -0.618 local terms energy: -130.787684 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 5.234 (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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.040733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227138 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -157.161565 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -615.750889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.750889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.807616 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.043 local terms energy: -166.804082 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -611.437221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.437221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508710 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.000 local terms energy: -163.891819 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.636 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -600.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721110 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -173.726 Base-Backbone interact. energy: -0.024 local terms energy: -161.442122 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -590.977530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273933 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -157.056253 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -588.641088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821352 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.043 local terms energy: -150.158420 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -581.773520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070004 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.003 local terms energy: -155.482559 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -567.656027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174291 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.004 local terms energy: -146.420566 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -46.851 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -579.486645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679144 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.289 local terms energy: -152.372172 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.228 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -461.091374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.091374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.802645 (E_RNA) where: Base-Base interactions energy: -325.793 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.411 local terms energy: -139.599221 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -613.314981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.314981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.545010 (E_RNA) where: Base-Base interactions energy: -447.016 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.000 local terms energy: -166.529030 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.874 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -612.756091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.756091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.862343 (E_RNA) where: Base-Base interactions energy: -448.975 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.397 local terms energy: -163.490658 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.308 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.292967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756464 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -178.306 Base-Backbone interact. energy: -0.002 local terms energy: -150.987704 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.026 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -599.288051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.421225 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.005 local terms energy: -154.122265 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -586.768459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048427 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -144.476291 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -584.257503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353509 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.000 local terms energy: -141.327023 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.101 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -585.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422235 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -148.810404 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -47.738 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -557.364604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.364604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967268 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.000 local terms energy: -136.964472 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -578.265735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689603 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.000 local terms energy: -153.676913 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.121 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -497.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962105 (E_RNA) where: Base-Base interactions energy: -366.989 where: short stacking energy: -130.344 Base-Backbone interact. energy: 3.302 local terms energy: -140.275042 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -617.370639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.370639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.558998 (E_RNA) where: Base-Base interactions energy: -452.081 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.594 local terms energy: -164.884230 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -610.569458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.569458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.676949 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.000 local terms energy: -158.131744 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -604.787531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034609 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.002 local terms energy: -163.757522 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -586.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044304 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.001 local terms energy: -145.264451 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -49.072 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.017619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185692 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.042 local terms energy: -142.977252 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.420041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207372 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.005 local terms energy: -148.055453 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -569.526872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.526872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843288 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.051 local terms energy: -147.760388 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -49.069 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: 254 Temperature: 1.250000 Total energy: -565.510559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.510559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846868 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -161.226 Base-Backbone interact. energy: 0.392 local terms energy: -142.642191 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.463 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -564.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586622 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.014 local terms energy: -142.130936 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -487.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854683 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -135.411 Base-Backbone interact. energy: 0.892 local terms energy: -130.519621 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -620.108282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.108282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.215209 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.239 local terms energy: -170.013997 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.376 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -612.524644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.524644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.696145 (E_RNA) where: Base-Base interactions energy: -447.719 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.000 local terms energy: -164.976301 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -599.568557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780208 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.005 local terms energy: -159.140354 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.436 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.849160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.849160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383149 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -156.994137 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.543 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -590.142090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254527 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.015 local terms energy: -154.806558 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -47.990 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -569.352621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825700 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.011 local terms energy: -145.307259 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.867 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.550104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.550104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719093 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.001 local terms energy: -153.221014 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -574.017598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171272 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.001 local terms energy: -143.716124 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.340224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050503 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.003 local terms energy: -137.227950 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -498.657366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.657366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.498560 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.704 local terms energy: -122.375726 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -617.766158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.766158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.820914 (E_RNA) where: Base-Base interactions energy: -452.138 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.001 local terms energy: -165.681471 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.111 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -614.889840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.889840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175627 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.001 local terms energy: -167.717606 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.319 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -606.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.994753 (E_RNA) where: Base-Base interactions energy: -451.976 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.166 local terms energy: -154.852682 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -588.742463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.742463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920240 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -150.471121 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -599.825843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069058 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.005 local terms energy: -168.354096 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -52.090 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -581.297386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691806 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.002 local terms energy: -142.515541 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -49.224 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -553.638803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084265 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.001 local terms energy: -142.140393 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -45.932 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -568.785456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473697 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.010 local terms energy: -148.285144 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -553.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384726 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.258 local terms energy: -150.100308 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -46.003 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -486.164562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.164562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192711 (E_RNA) where: Base-Base interactions energy: -353.649 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.007 local terms energy: -134.536447 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -619.735987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.735987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.904189 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.172 local terms energy: -171.553192 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -607.868782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.868782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000281 (E_RNA) where: Base-Base interactions energy: -447.618 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.290 local terms energy: -160.092520 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.489174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806475 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.000 local terms energy: -154.654864 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -594.489529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204010 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.245 local terms energy: -155.142291 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -596.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327991 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.004 local terms energy: -154.212878 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.123 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -584.420793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184696 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.001 local terms energy: -154.710790 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -571.766294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971375 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.006 local terms energy: -146.279420 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -562.185499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015484 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.048 local terms energy: -150.637356 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -567.130330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487233 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.004 local terms energy: -142.023365 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -479.957901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.737369 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -143.032 Base-Backbone interact. energy: 1.202 local terms energy: -107.601137 where: bonds (distance) C4'-P energy: 2.623 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -624.328594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.328594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.523616 (E_RNA) where: Base-Base interactions energy: -462.287 where: short stacking energy: -179.155 Base-Backbone interact. energy: -0.289 local terms energy: -161.948001 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798318 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.280 local terms energy: -163.346757 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.294 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -606.471604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751943 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.003 local terms energy: -160.616390 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -584.904821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071449 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.026 local terms energy: -144.381690 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.742867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525091 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.632446 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -597.075492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559541 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.027 local terms energy: -163.013627 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -566.390027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661778 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.001 local terms energy: -133.747788 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -570.950207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566612 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.001 local terms energy: -131.924730 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.990 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -564.866872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010107 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.004 local terms energy: -140.153371 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -492.859213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.859213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614184 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.027 local terms energy: -120.292224 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -618.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.840854 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.001 local terms energy: -169.262072 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -610.442679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.442679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.541879 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.001 local terms energy: -164.685325 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -596.119232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321963 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.003 local terms energy: -153.372842 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -588.693607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891291 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.458446 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.027507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042362 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.032 local terms energy: -147.033890 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -583.710297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886375 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.000 local terms energy: -156.951722 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -577.422385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073664 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.000 local terms energy: -147.241759 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -566.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801932 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -157.387 Base-Backbone interact. energy: 0.344 local terms energy: -151.992058 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -564.377248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671952 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.002 local terms energy: -149.965417 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -50.981 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -496.417656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.417656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220653 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.433 local terms energy: -117.880307 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -614.029539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.029539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424787 (E_RNA) where: Base-Base interactions energy: -450.113 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.002 local terms energy: -164.309351 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -613.099181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.099181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.683248 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.238 local terms energy: -168.224348 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -601.257275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615256 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.401346 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -48.800 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -588.808049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111541 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.158 local terms energy: -153.124641 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -592.923541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196255 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.290 local terms energy: -146.986468 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -588.723296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742677 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.160 local terms energy: -148.426503 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.702 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -561.889129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590060 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.005 local terms energy: -133.578930 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -576.254605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551375 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.001 local terms energy: -136.123796 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -569.500750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846727 (E_RNA) where: Base-Base interactions energy: -425.755 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.742 local terms energy: -143.349116 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.206 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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -482.379054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.140096 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -133.109 Base-Backbone interact. energy: 1.953 local terms energy: -107.836891 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -621.336391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.336391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.366081 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.000 local terms energy: -172.281347 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -608.018612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.018612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232673 (E_RNA) where: Base-Base interactions energy: -449.222 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.010589 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.678 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -607.953579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.600138 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.001 local terms energy: -168.451736 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.330 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -595.953827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474015 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.074 local terms energy: -158.788393 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.307822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547726 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.001 local terms energy: -156.190471 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -589.663295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026582 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.240 local terms energy: -143.018403 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -571.313121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035648 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.459001 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -576.065992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851682 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.314 local terms energy: -147.512260 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -559.354103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011452 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.004 local terms energy: -145.589692 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -498.206472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.206472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562082 (E_RNA) where: Base-Base interactions energy: -369.990 where: short stacking energy: -131.167 Base-Backbone interact. energy: 0.566 local terms energy: -129.138249 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -612.617976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.733496 (E_RNA) where: Base-Base interactions energy: -450.410 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.015 local terms energy: -162.308550 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -49.057 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -618.332449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.332449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.590351 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -169.828904 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.350855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.350855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634257 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.733472 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -596.440784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738986 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.009 local terms energy: -155.236735 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -47.391 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.484653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666983 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.057 local terms energy: -150.219189 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -577.658669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.658669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310222 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.008 local terms energy: -145.731804 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -584.919449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138333 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.005 local terms energy: -150.516316 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -50.720 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: 262 Temperature: 1.250000 Total energy: -567.315344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054300 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.113 local terms energy: -144.430342 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -565.903550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492597 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.213 local terms energy: -143.196508 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -509.499171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.499171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687005 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.321 local terms energy: -130.548262 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -615.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.199480 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.575 local terms energy: -166.908404 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -613.080429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.080429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.485850 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.319114 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.506 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: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -600.393817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542797 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.043 local terms energy: -160.262555 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -51.748 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -609.795541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262238 (E_RNA) where: Base-Base interactions energy: -449.698 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -160.562892 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -588.096649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444424 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.199 local terms energy: -145.095894 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -581.194651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321078 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.006 local terms energy: -144.822122 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -580.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766016 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.008 local terms energy: -151.779176 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -558.816343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435487 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.003 local terms energy: -139.526839 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -556.456146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505607 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.001 local terms energy: -144.640447 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 1.049 (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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -496.180014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.732883 (E_RNA) where: Base-Base interactions energy: -372.606 where: short stacking energy: -136.268 Base-Backbone interact. energy: 5.226 local terms energy: -129.352876 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -615.841511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.841511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001719 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.243 local terms energy: -161.893753 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -615.016403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.016403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467803 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.001 local terms energy: -162.916354 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.846 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -608.180087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.180087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356080 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.002 local terms energy: -171.062155 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -600.817826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051233 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.003 local terms energy: -155.683099 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.914773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.242485 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -147.402782 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.168 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -570.014419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631987 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -162.959 Base-Backbone interact. energy: 2.631 local terms energy: -156.486825 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.333 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -575.051516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.450149 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.003 local terms energy: -149.393882 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -570.599995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.599995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815733 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -145.163497 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -509.063359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.389267 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.068 local terms energy: -142.290734 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -551.100793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.921985 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.215 local terms energy: -137.138859 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -619.233272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.233272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.562568 (E_RNA) where: Base-Base interactions energy: -453.360 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.001 local terms energy: -166.201453 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.803 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -615.341359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.341359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655242 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.002 local terms energy: -168.315072 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.098 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -602.377481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694306 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.042 local terms energy: -154.130531 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -601.524404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904220 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.003 local terms energy: -151.357675 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.345 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -588.547987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728420 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.167 local terms energy: -156.320048 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -50.271 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.145863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.292686 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.000 local terms energy: -149.083141 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -578.917888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157778 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.019 local terms energy: -149.911957 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -571.568311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086546 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.066 local terms energy: -148.583773 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -532.612511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.612511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476554 (E_RNA) where: Base-Base interactions energy: -388.804 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.177 local terms energy: -144.496030 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.864 (S_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: 265 Temperature: 1.350000 Total energy: -547.741416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793122 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.028 local terms energy: -145.911918 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -618.789341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.789341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.190498 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.282 local terms energy: -168.378354 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207678 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.135 local terms energy: -157.621959 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -615.548099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.548099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.006242 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.044 local terms energy: -164.999354 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -50.139 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -598.169834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407970 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.000 local terms energy: -162.328756 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -588.406271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134730 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.882 local terms energy: -159.545606 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -574.039954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505677 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.156 local terms energy: -152.548779 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -597.652366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864241 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.003 local terms energy: -155.361563 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.638 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -576.295101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512879 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.004 local terms energy: -155.599597 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -567.946071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585265 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.413 local terms energy: -135.717909 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -512.145234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010478 (E_RNA) where: Base-Base interactions energy: -367.505 where: short stacking energy: -144.742 Base-Backbone interact. energy: 0.017 local terms energy: -145.522659 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -625.379540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.487786 (E_RNA) where: Base-Base interactions energy: -451.368 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.041 local terms energy: -174.079200 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.701564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087031 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.290981 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.415 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -601.956238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120433 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.000 local terms energy: -159.186809 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -597.711345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130695 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.343851 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -587.422257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887749 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.487 local terms energy: -152.140756 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.338 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -581.446163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.092297 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.004 local terms energy: -149.191763 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -49.121 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -577.061073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377293 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.023 local terms energy: -154.315324 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -48.106 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -559.843525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484553 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.042 local terms energy: -139.850019 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -560.374163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239055 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -147.753 Base-Backbone interact. energy: 0.733 local terms energy: -157.365221 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -504.844236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.844236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.837903 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -139.159 Base-Backbone interact. energy: -0.091 local terms energy: -136.303676 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -616.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136641 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -168.631687 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -610.901557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.260924 (E_RNA) where: Base-Base interactions energy: -453.432 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.827972 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -611.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773264 (E_RNA) where: Base-Base interactions energy: -459.733 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.047 local terms energy: -151.992862 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.621 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.330758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744133 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.000 local terms energy: -158.353149 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -47.920 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: 268 Temperature: 1.100000 Total energy: -590.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263625 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.592 local terms energy: -151.901646 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -586.410407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581863 (E_RNA) where: Base-Base interactions energy: -432.001 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -154.579695 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.151 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -572.791335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091042 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.125 local terms energy: -148.793400 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -575.137090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.137090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417850 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.002 local terms energy: -143.427152 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -46.039 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -503.449294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.449294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126924 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.374 local terms energy: -137.836079 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 2.678 (S_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: 268 Temperature: 1.350000 Total energy: -552.770194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559684 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.586 local terms energy: -129.108201 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.789 (S_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: 269 Temperature: 0.900000 Total energy: -619.942036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.942036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.040977 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.000 local terms energy: -165.435462 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -51.232 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -608.972341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.972341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.228602 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.575 local terms energy: -160.298860 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -607.322440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451918 (E_RNA) where: Base-Base interactions energy: -455.872 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.003 local terms energy: -152.075738 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -599.212052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355556 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.042 local terms energy: -153.316977 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.867 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: 269 Temperature: 1.100000 Total energy: -587.672286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109799 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.001 local terms energy: -161.921598 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.852 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -584.760569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338753 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.062 local terms energy: -152.866561 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -578.024031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237602 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.042 local terms energy: -152.412020 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.396 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -526.174892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.174892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793181 (E_RNA) where: Base-Base interactions energy: -389.414 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.380 local terms energy: -136.999520 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.743 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -560.194171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514029 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.001 local terms energy: -144.986837 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -46.066 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -554.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.437682 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.001 local terms energy: -153.298129 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.084 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -616.413991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.413991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.481526 (E_RNA) where: Base-Base interactions energy: -453.707 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.003 local terms energy: -162.771871 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.072 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -612.140208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328644 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.280 local terms energy: -162.157178 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -600.542614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964500 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.122 local terms energy: -159.096999 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -600.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178057 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.001 local terms energy: -150.898900 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -48.681 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: 270 Temperature: 1.100000 Total energy: -582.120451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646931 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.165 local terms energy: -146.069516 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.159 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -590.466675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170329 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.279 local terms energy: -159.734469 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -533.239980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.239980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059930 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -146.511 Base-Backbone interact. energy: 0.740 local terms energy: -135.873605 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -564.768886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408868 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -145.941473 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -572.413752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.413752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854765 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.047 local terms energy: -147.291287 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -561.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928265 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.001 local terms energy: -146.000077 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -618.090225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.090225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.144203 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -175.202 Base-Backbone interact. energy: -0.000 local terms energy: -165.166786 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -602.381591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.381591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439916 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.823613 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.923 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: 271 Temperature: 1.000000 Total energy: -599.108202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146569 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.000 local terms energy: -156.253627 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -580.882116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072523 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.156 local terms energy: -151.677349 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.087 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -587.057094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271827 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.001 local terms energy: -149.226574 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -589.579578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837241 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -151.230133 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -538.495544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348696 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -158.443 Base-Backbone interact. energy: 0.417 local terms energy: -129.074878 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -583.621527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892214 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.000 local terms energy: -152.203216 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.848 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -541.296056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504831 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -146.673 Base-Backbone interact. energy: 0.425 local terms energy: -136.150163 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -551.829442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227614 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.414 local terms energy: -133.225993 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -618.949049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.949049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.109419 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -169.232545 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -595.674031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.823978 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.005 local terms energy: -157.476164 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -608.650232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062727 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.001 local terms energy: -168.787316 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.425 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -591.405981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635899 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.292 local terms energy: -147.620449 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.762 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -579.468860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713171 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.004 local terms energy: -149.388379 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -586.318004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888057 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.075 local terms energy: -161.217325 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -581.941521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123960 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.002 local terms energy: -153.692483 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -524.136571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392777 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -153.096 Base-Backbone interact. energy: -1.780 local terms energy: -123.813029 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -568.620783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791640 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.001 local terms energy: -150.696993 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.918 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -538.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989945 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.732 local terms energy: -125.721189 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -621.833634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.833634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.935578 (E_RNA) where: Base-Base interactions energy: -450.208 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.238 local terms energy: -171.488997 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.837 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -610.499829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589797 (E_RNA) where: Base-Base interactions energy: -445.805 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.001 local terms energy: -164.784002 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.107 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -589.800907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062260 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.179 local terms energy: -153.752075 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -589.187762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335325 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.002 local terms energy: -155.376947 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -602.021111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351282 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.124 local terms energy: -162.351016 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.056 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -582.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665524 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -137.440654 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.934 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -574.121125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376932 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.005 local terms energy: -154.779224 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -566.308634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420167 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.009 local terms energy: -143.180249 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -501.158697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.158697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.433306 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.352 local terms energy: -123.930701 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -544.561345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795062 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.001 local terms energy: -124.710452 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -47.541 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: 274 Temperature: 0.900000 Total energy: -624.376024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.376024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.460287 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.000 local terms energy: -166.656162 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -609.931622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.931622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181115 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.005 local terms energy: -166.548622 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.600 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -610.780432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.780432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107125 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.000 local terms energy: -166.989489 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -51.745 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.256096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643451 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.575 local terms energy: -146.044498 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -590.413154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736537 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.000 local terms energy: -155.738059 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -590.852711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558076 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.001 local terms energy: -155.604501 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -571.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113271 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.002 local terms energy: -143.362185 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -573.422492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683364 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.001 local terms energy: -141.854120 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.674 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -547.064925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295762 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.001 local terms energy: -133.537833 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -8.641 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -484.339463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.339463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911351 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -137.417 Base-Backbone interact. energy: -1.407 local terms energy: -121.643729 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -617.765585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.765585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.772346 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.006 local terms energy: -164.898463 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.441 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: 275 Temperature: 0.950000 Total energy: -611.274674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.274674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614489 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.332 local terms energy: -171.251710 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -614.408582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.615598 (E_RNA) where: Base-Base interactions energy: -449.519 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.000 local terms energy: -165.096504 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -596.989694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.437260 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.002 local terms energy: -158.733452 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -594.944251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250471 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.003 local terms energy: -159.801281 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -581.503756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968667 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.001 local terms energy: -144.140674 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -565.993350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393115 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.004 local terms energy: -142.580347 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -572.313301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635905 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.157 local terms energy: -141.136923 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -47.981 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -551.227887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722679 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.510 local terms energy: -140.588398 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -473.266477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926257 (E_RNA) where: Base-Base interactions energy: -356.831 where: short stacking energy: -129.266 Base-Backbone interact. energy: -0.342 local terms energy: -116.753756 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.660 (S_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: 276 Temperature: 0.900000 Total energy: -620.923580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.923580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.066800 (E_RNA) where: Base-Base interactions energy: -460.368 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.024 local terms energy: -160.674810 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -608.468444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685635 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.000 local terms energy: -162.235535 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -596.777765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.777765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025525 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -153.897607 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.139939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288141 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -164.042127 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -592.433497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612192 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.004 local terms energy: -157.741025 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -572.129730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402494 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.002 local terms energy: -148.881848 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.136 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -571.196472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609250 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.587 local terms energy: -135.500571 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.206 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -564.547479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230924 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.047 local terms energy: -142.152657 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -558.170735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457112 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.008 local terms energy: -138.651442 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 1.286 (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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -489.470842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.470842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647822 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -127.744 Base-Backbone interact. energy: 0.885 local terms energy: -124.259296 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.705759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.705759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930882 (E_RNA) where: Base-Base interactions energy: -448.550 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.000 local terms energy: -158.380283 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.666 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -605.545808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671487 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -164.138069 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -604.786297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955907 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.002 local terms energy: -169.606600 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -596.971906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218229 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -153.192366 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.208070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451428 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.002 local terms energy: -151.298459 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -579.394353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658892 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.011 local terms energy: -145.139374 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.322 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -557.747665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.497002 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.610 local terms energy: -153.909112 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -561.500206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.500206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256349 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -156.097 Base-Backbone interact. energy: 1.953 local terms energy: -150.985733 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -561.292473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840750 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.240 local terms energy: -141.737631 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -494.252772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.252772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266598 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.702 local terms energy: -129.596601 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -617.852232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.852232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.991533 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -175.773 Base-Backbone interact. energy: -0.000 local terms energy: -170.861219 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -52.173 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: 278 Temperature: 0.950000 Total energy: -611.481092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.481092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781522 (E_RNA) where: Base-Base interactions energy: -449.835 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.003 local terms energy: -162.454930 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -606.696080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313873 (E_RNA) where: Base-Base interactions energy: -448.075 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.001 local terms energy: -159.238046 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.051 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: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -597.650229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290108 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.002 local terms energy: -159.747063 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -591.398892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514521 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.004 local terms energy: -161.283675 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -589.971118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005220 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.006 local terms energy: -153.872461 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -589.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.765897 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -166.115 Base-Backbone interact. energy: 0.624 local terms energy: -155.150216 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.908 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -545.459772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056098 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.000 local terms energy: -134.594757 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -44.793 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -552.041710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.041710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658183 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.021 local terms energy: -144.710723 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.005 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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -485.942122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.942122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.986899 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -134.561 Base-Backbone interact. energy: 3.323 local terms energy: -112.230510 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 1.045 (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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.545537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.545537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.985944 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.002 local terms energy: -162.844289 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.839 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -618.318986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.318986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.717227 (E_RNA) where: Base-Base interactions energy: -452.746 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.042 local terms energy: -165.929411 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.247 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: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -604.007532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.084216 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.001 local terms energy: -152.221590 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.532 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -598.833441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.833441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253318 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -161.902 Base-Backbone interact. energy: 0.024 local terms energy: -158.387531 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.263 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -592.295782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772714 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.280 local terms energy: -163.011152 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.411 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: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -581.886362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204995 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.021 local terms energy: -152.019804 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -48.202 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.837947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156579 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.024 local terms energy: -139.767443 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.032 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -558.184484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477508 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.170 local terms energy: -138.496899 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -536.851366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012980 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.194 local terms energy: -128.231763 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.462 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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -474.503981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.629918 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -133.329 Base-Backbone interact. energy: 0.533 local terms energy: -114.947797 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 5.126 (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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -620.338526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.338526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496777 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.001 local terms energy: -165.801710 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.951 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -615.952433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.952433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.308570 (E_RNA) where: Base-Base interactions energy: -448.190 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.001 local terms energy: -168.117278 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -601.167109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.167109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356640 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.412 local terms energy: -152.685086 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -596.352066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928081 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.435 local terms energy: -167.418217 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -51.883 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -590.354833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565138 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.003 local terms energy: -147.200560 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -49.529 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -577.978848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364784 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.007 local terms energy: -151.464370 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -581.480951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638886 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.012 local terms energy: -149.173797 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -550.739630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114804 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.002 local terms energy: -127.610420 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -537.848936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033977 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.044 local terms energy: -130.144616 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -10.145 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.985 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -488.661999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.233332 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -138.025 Base-Backbone interact. energy: 1.445 local terms energy: -124.490925 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -612.845371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.845371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154737 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.001 local terms energy: -165.820985 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.767667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053355 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.003 local terms energy: -171.727841 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -607.292067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586318 (E_RNA) where: Base-Base interactions energy: -453.305 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.005 local terms energy: -154.275567 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -584.680974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079954 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.002 local terms energy: -152.610546 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -46.213 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -586.778434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.778434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.139940 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.010 local terms energy: -150.572989 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -585.751443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940025 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.575 local terms energy: -158.457666 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.286 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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -576.553683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633922 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.003 local terms energy: -149.742044 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -558.528667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913442 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.001 local terms energy: -146.885230 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -543.868142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.868142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781937 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.215 local terms energy: -134.304964 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.914 (S_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: 281 Temperature: 1.350000 Total energy: -483.940570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.940570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.334030 (E_RNA) where: Base-Base interactions energy: -353.452 where: short stacking energy: -128.197 Base-Backbone interact. energy: 1.500 local terms energy: -133.382110 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.393 (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: 282 Temperature: 0.900000 Total energy: -609.175343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.175343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331927 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.043 local terms energy: -163.678350 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.737202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.737202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.106607 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.000 local terms energy: -162.153653 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -606.646561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.762298 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -167.107016 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.140 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: 282 Temperature: 1.050000 Total energy: -588.227035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345117 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.042 local terms energy: -152.080548 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -595.035999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.035999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458140 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.046 local terms energy: -162.635430 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -575.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272495 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -141.330174 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -584.095181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463327 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -173.395 Base-Backbone interact. energy: 0.389 local terms energy: -147.888653 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -567.576804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.930789 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.002 local terms energy: -140.660984 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -46.044 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -533.154001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.154001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780285 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.024 local terms energy: -124.884154 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.626 (S_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: 282 Temperature: 1.350000 Total energy: -499.252177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.252177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.759601 (E_RNA) where: Base-Base interactions energy: -369.424 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.086 local terms energy: -135.564171 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -609.854259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.059733 (E_RNA) where: Base-Base interactions energy: -455.761 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.239 local terms energy: -156.233605 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -615.638150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.638150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.904722 (E_RNA) where: Base-Base interactions energy: -452.454 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.005 local terms energy: -163.445370 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -605.476224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751777 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.004 local terms energy: -163.405705 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -599.746649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039344 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.043 local terms energy: -156.419214 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -582.696614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881444 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.003 local terms energy: -144.716615 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -589.580229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832065 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.000 local terms energy: -165.159051 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -562.555895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650749 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.226 local terms energy: -144.932895 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.426 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -555.184419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671684 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.004 local terms energy: -119.420068 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -545.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.791522 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.013 local terms energy: -136.114432 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -484.956296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.956296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803475 (E_RNA) where: Base-Base interactions energy: -368.924 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.230 local terms energy: -118.649799 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 2.847 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -615.554473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.554473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.200340 (E_RNA) where: Base-Base interactions energy: -452.047 where: short stacking energy: -179.803 Base-Backbone interact. energy: -0.242 local terms energy: -163.910813 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.889 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -606.726095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060106 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.003 local terms energy: -161.508147 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -47.847 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -604.194351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304039 (E_RNA) where: Base-Base interactions energy: -442.023 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.000 local terms energy: -162.280915 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -50.788 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -596.467982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887452 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -155.455083 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.230919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550244 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.003 local terms energy: -148.480065 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -589.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763231 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.003 local terms energy: -153.059011 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -565.306308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756695 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.002 local terms energy: -157.371724 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -574.625528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108823 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.317 local terms energy: -145.051867 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -542.476878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.476878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653932 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.013 local terms energy: -124.068178 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -47.500 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: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -488.418198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777464 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -130.024 Base-Backbone interact. energy: 1.830 local terms energy: -131.573870 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.253393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.253393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.308459 (E_RNA) where: Base-Base interactions energy: -449.607 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.001 local terms energy: -163.700695 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.591 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: 285 Temperature: 0.950000 Total energy: -606.952854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263253 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.004 local terms energy: -160.254811 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -610.004576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.004576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.278256 (E_RNA) where: Base-Base interactions energy: -447.753 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.524088 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.607 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.648004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023567 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.007 local terms energy: -153.389863 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -593.838199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955923 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.047 local terms energy: -151.544499 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.822 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -575.252764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380368 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.241 local terms energy: -139.460811 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -559.597425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.187381 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.029 local terms energy: -145.102639 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.082 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -562.677767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.677767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942664 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.012 local terms energy: -140.835126 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.002 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -548.492569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829240 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.015 local terms energy: -129.942114 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -47.071 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -496.937253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562848 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.316 local terms energy: -125.827091 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -615.624425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.624425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057268 (E_RNA) where: Base-Base interactions energy: -453.174 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.003 local terms energy: -162.879857 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -618.662303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.771956 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.007 local terms energy: -166.098026 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.298 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.117999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223161 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.005 local terms energy: -158.489502 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -603.480753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.480753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846850 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.002 local terms energy: -161.388859 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -51.364 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -589.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813956 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -156.595363 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -573.391160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795693 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.240 local terms energy: -154.186119 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -585.101803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610320 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -150.914791 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -562.209597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512174 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.001 local terms energy: -147.955722 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107384 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -150.536 Base-Backbone interact. energy: 0.222 local terms energy: -157.716809 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -484.568974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.376929 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.304 local terms energy: -116.141258 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.754596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.002718 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.000 local terms energy: -164.803395 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.277 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: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -605.021107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.048499 (E_RNA) where: Base-Base interactions energy: -450.680 where: short stacking energy: -174.944 Base-Backbone interact. energy: 0.185 local terms energy: -154.553668 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.373 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -606.180410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334133 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.280 local terms energy: -156.214667 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -587.123487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.123487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347954 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.482 local terms energy: -149.059597 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -47.706 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -587.050376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194636 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.001 local terms energy: -140.053503 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.145 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -581.452609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054768 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.590 local terms energy: -151.449169 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -567.108238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478737 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.003 local terms energy: -149.162970 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.325 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -572.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464509 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.258 local terms energy: -145.055128 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -549.675373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670261 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.008 local terms energy: -136.670468 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.995 (S_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: 287 Temperature: 1.350000 Total energy: -474.002721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.002721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159213 (E_RNA) where: Base-Base interactions energy: -354.608 where: short stacking energy: -128.312 Base-Backbone interact. energy: 1.741 local terms energy: -123.291548 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -615.073742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.073742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391820 (E_RNA) where: Base-Base interactions energy: -452.500 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.000 local terms energy: -163.533778 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -607.832503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.832503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169604 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.002 local terms energy: -166.301828 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.077 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -610.549129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.549129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.813854 (E_RNA) where: Base-Base interactions energy: -446.494 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.125 local terms energy: -164.195191 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.645049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951648 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -150.660623 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -46.636 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893416 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.003 local terms energy: -145.971434 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.910 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -584.045558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363899 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.000 local terms energy: -147.750481 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.196 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -575.313657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804850 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.223 local terms energy: -151.203137 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -571.448161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175669 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.156 local terms energy: -152.941582 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.728 (S_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: 288 Temperature: 1.300000 Total energy: -553.797124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281480 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.002 local terms energy: -144.543655 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -490.344858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.344858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.407817 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -145.316 Base-Backbone interact. energy: 1.633 local terms energy: -125.430993 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -612.280107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.280107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.399565 (E_RNA) where: Base-Base interactions energy: -452.518 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.001 local terms energy: -159.880426 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -618.767139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.767139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.156239 (E_RNA) where: Base-Base interactions energy: -452.656 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.001 local terms energy: -166.499180 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -604.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338470 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.280 local terms energy: -162.349513 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.510 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.737558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956225 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.047 local terms energy: -158.990175 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -45.656 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -576.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003691 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.037 local terms energy: -147.149583 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.847952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155036 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.001 local terms energy: -145.465544 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -567.699479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160636 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.045 local terms energy: -150.424040 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.276691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909023 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.644 local terms energy: -145.140873 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -574.403012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711343 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.518 local terms energy: -149.886680 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -497.732780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.230161 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -135.182 Base-Backbone interact. energy: 0.304 local terms energy: -134.707874 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.497 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -629.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.951398 (E_RNA) where: Base-Base interactions energy: -458.682 where: short stacking energy: -180.873 Base-Backbone interact. energy: -0.000 local terms energy: -171.269539 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -52.805 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.432672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611277 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.000 local terms energy: -155.770071 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -610.616182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818166 (E_RNA) where: Base-Base interactions energy: -447.578 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.000 local terms energy: -163.240258 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -578.156033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799790 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -145.386707 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -584.807391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946190 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -156.437220 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.610 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -566.294884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583160 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -157.405 Base-Backbone interact. energy: 0.883 local terms energy: -145.054529 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -574.449778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.449778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213980 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.047 local terms energy: -153.675103 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -562.993375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113453 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.127 local terms energy: -141.965619 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -552.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520543 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.001 local terms energy: -132.875075 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.387 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -486.274737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.274737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.207990 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.879 local terms energy: -120.483394 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -624.775696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.775696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.860018 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.002 local terms energy: -175.530421 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.674 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -609.276233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.649037 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -161.772060 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -599.368623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724348 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.015 local terms energy: -160.524268 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -609.521444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.521444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687455 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.003 local terms energy: -164.567534 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.880 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -580.257912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542360 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.078 local terms energy: -148.681852 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -575.789226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113929 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.012 local terms energy: -136.865754 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -574.957436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.957436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123750 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.017 local terms energy: -156.503951 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -568.762104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117216 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.014 local terms energy: -143.981767 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -49.127 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -581.693682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244392 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -146.186936 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.551 (S_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: 291 Temperature: 1.350000 Total energy: -478.735624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.735624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451309 (E_RNA) where: Base-Base interactions energy: -359.115 where: short stacking energy: -132.537 Base-Backbone interact. energy: 3.435 local terms energy: -124.770427 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -624.668123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.668123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.934706 (E_RNA) where: Base-Base interactions energy: -450.376 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.000 local terms energy: -174.558108 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -612.063802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.264316 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.001 local terms energy: -166.176192 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.488 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -611.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.568807 (E_RNA) where: Base-Base interactions energy: -447.246 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.006 local terms energy: -164.316691 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.018 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -601.142904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.339798 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.158 local terms energy: -159.340028 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.373172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779279 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.001 local terms energy: -159.822913 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -591.722935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863286 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.122 local terms energy: -154.620353 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.987 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -574.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737390 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.013 local terms energy: -145.800789 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -568.483499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.718140 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.007 local terms energy: -144.963989 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -569.834114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101912 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.001 local terms energy: -140.590988 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.642 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -511.882125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368058 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -137.848 Base-Backbone interact. energy: 1.476 local terms energy: -130.129630 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -40.403 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -616.433777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.433777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.641489 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.003 local terms energy: -165.376272 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -610.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.018575 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.002 local terms energy: -164.374331 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -49.629 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -603.762107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004970 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.002 local terms energy: -163.114511 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.749 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -597.392394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644824 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.238 local terms energy: -158.621268 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -593.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429537 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.001 local terms energy: -151.912588 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -587.760242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853967 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.001 local terms energy: -145.944127 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -574.791313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480358 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.004 local terms energy: -153.268197 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -566.534063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170557 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.005 local terms energy: -141.857789 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -554.048500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603473 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.074 local terms energy: -150.648280 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -48.435 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -512.089362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.606617 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -144.708 Base-Backbone interact. energy: 1.425 local terms energy: -129.266418 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -614.507533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.507533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.578909 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.131 local terms energy: -166.940471 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -606.883002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487010 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -164.725084 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -602.175622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261597 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.004 local terms energy: -156.909100 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -599.986908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.986908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096308 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.000 local terms energy: -164.332254 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -589.979103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334744 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.030 local terms energy: -162.483129 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -591.836583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086705 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.922 local terms energy: -163.657719 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -577.588396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.945668 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -151.056303 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -555.225399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605869 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.007 local terms energy: -137.412556 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -555.358240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893757 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.043 local terms energy: -140.041376 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -473.420074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.420074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.102911 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.597 local terms energy: -127.679244 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -611.440696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587810 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.001 local terms energy: -162.014657 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.054 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.258546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416289 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.000 local terms energy: -160.710322 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.175 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -602.221329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569087 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.292 local terms energy: -159.677734 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.746 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -593.993267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.356870 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.015 local terms energy: -164.017898 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -50.712 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -587.241838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570815 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.077 local terms energy: -155.695660 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -575.190382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.336703 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.002 local terms energy: -153.391876 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -574.615281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.615281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945181 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.002 local terms energy: -149.304972 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.640 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -567.062743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.062743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006021 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.281 local terms energy: -144.580786 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.943 (S_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: 295 Temperature: 1.300000 Total energy: -540.772048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.772048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173867 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.124 local terms energy: -138.090713 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -474.169855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.038293 (E_RNA) where: Base-Base interactions energy: -361.672 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.339 local terms energy: -117.027001 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -621.747304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.747304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.012207 (E_RNA) where: Base-Base interactions energy: -452.533 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.000 local terms energy: -169.479293 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -611.612343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.612343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911098 (E_RNA) where: Base-Base interactions energy: -446.231 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.001 local terms energy: -165.679479 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.423 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -604.964162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157610 (E_RNA) where: Base-Base interactions energy: -452.444 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.000 local terms energy: -152.712868 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -608.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.302644 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.013 local terms energy: -167.658056 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -53.125 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -590.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003747 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.575 local terms energy: -160.354157 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -585.943411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631041 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.570159 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -580.375519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225590 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.000 local terms energy: -154.036005 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.655 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -559.814364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132713 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.005 local terms energy: -143.672431 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -44.980 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -557.036448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.036448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769001 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -134.648194 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -497.200997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235960 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.303 local terms energy: -121.943327 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -35.894 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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.967910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.967910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053399 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.002 local terms energy: -163.749738 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -605.125065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175080 (E_RNA) where: Base-Base interactions energy: -444.921 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.001 local terms energy: -160.808360 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.704321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.992172 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -155.177760 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -595.751301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001301 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.013 local terms energy: -161.564175 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.226 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -590.431113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090367 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.122 local terms energy: -151.014709 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -588.096883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413453 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.042 local terms energy: -153.255865 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -582.909390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455384 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.044 local terms energy: -149.131591 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.711 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -558.762545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140574 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.001 local terms energy: -144.456811 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -45.999 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -554.020005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352023 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.002 local terms energy: -144.021841 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.540 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -488.349407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509943 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -135.572 Base-Backbone interact. energy: 0.817 local terms energy: -123.425342 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.566687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.566687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656355 (E_RNA) where: Base-Base interactions energy: -448.583 where: short stacking energy: -176.876 Base-Backbone interact. energy: -0.000 local terms energy: -164.072905 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -601.859258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.094956 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.156 local terms energy: -159.478020 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -603.269938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356307 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.003 local terms energy: -153.008295 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -606.849852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.075542 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.076 local terms energy: -165.900698 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -592.901409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478844 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.002 local terms energy: -155.666060 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -587.363866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669052 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.003 local terms energy: -155.827471 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -573.321125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.321125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732207 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.753 local terms energy: -144.231829 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -50.055 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -558.255900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077722 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.633 local terms energy: -140.465528 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.822 (S_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: 298 Temperature: 1.300000 Total energy: -539.527637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.527637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906347 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -154.004 Base-Backbone interact. energy: 0.032 local terms energy: -131.067194 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -45.381 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -487.309102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.131802 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -130.336 Base-Backbone interact. energy: 1.004 local terms energy: -127.679115 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 4.823 (S_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: 299 Temperature: 0.900000 Total energy: -611.325507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.658972 (E_RNA) where: Base-Base interactions energy: -450.014 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.711 local terms energy: -160.933853 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.859 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: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -610.280428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832772 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.002 local terms energy: -175.815632 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -603.827596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930317 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.002 local terms energy: -160.883520 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -603.669559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974273 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.003 local terms energy: -156.742284 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -595.154677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593343 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.003 local terms energy: -156.910661 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.044 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -585.339025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047728 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.005 local terms energy: -153.102715 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -573.181175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690798 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.001 local terms energy: -145.489768 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -548.577678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948909 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.282 local terms energy: -131.933586 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.360 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -536.088299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.088299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944094 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.041 local terms energy: -131.891924 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -490.915417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.915417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861717 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -146.281 Base-Backbone interact. energy: 1.095 local terms energy: -115.096330 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -616.722495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.722495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846124 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -175.415 Base-Backbone interact. energy: -0.001 local terms energy: -168.790987 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -608.384649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667186 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.002 local terms energy: -164.642973 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -601.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941694 (E_RNA) where: Base-Base interactions energy: -446.971 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.009 local terms energy: -154.961306 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -601.317609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.317609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586104 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.001 local terms energy: -164.107540 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -594.274160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.274160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695013 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.002 local terms energy: -153.685015 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -579.969856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285018 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.166 local terms energy: -155.337703 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.222 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -581.888018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336084 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.002 local terms energy: -143.825630 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -584.932632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.328699 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.001 local terms energy: -148.678152 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -541.429587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.429587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.675896 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.044 local terms energy: -129.803530 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -46.279 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -481.264226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.264226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563892 (E_RNA) where: Base-Base interactions energy: -371.962 where: short stacking energy: -135.057 Base-Backbone interact. energy: 0.708 local terms energy: -113.309374 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -617.736590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.736590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.838808 (E_RNA) where: Base-Base interactions energy: -456.287 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.123 local terms energy: -161.933544 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -613.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.683585 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.533808 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -601.255750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376740 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.002 local terms energy: -152.497971 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -600.147187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339309 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.002 local terms energy: -159.652013 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -597.153572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536852 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.001 local terms energy: -155.346095 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -575.105700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294338 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.078 local terms energy: -157.723772 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.233 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: 301 Temperature: 1.200000 Total energy: -569.241694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435226 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.003 local terms energy: -149.113453 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -559.447038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847474 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.002 local terms energy: -132.185418 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -550.976742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.379197 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -152.248 Base-Backbone interact. energy: 0.063 local terms energy: -144.489865 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -488.469843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.907754 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -137.092 Base-Backbone interact. energy: 3.149 local terms energy: -123.118431 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -42.262 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -613.933046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.232720 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.162 local terms energy: -170.568018 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.959 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -612.026731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.343956 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.004 local terms energy: -166.726503 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.951778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174158 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.000 local terms energy: -161.242284 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.257 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -599.669317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200976 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.592 local terms energy: -161.001444 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -599.194487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.194487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449311 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.002 local terms energy: -162.244350 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.142 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -572.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770000 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.005 local terms energy: -143.552693 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.660 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -574.073630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.353182 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.001 local terms energy: -150.095971 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.096602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.492981 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.009 local terms energy: -141.453886 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -548.141589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830154 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -159.336 Base-Backbone interact. energy: 0.365 local terms energy: -129.811042 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.689 (S_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: 302 Temperature: 1.350000 Total energy: -495.549868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.549868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.718658 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.095 local terms energy: -123.493811 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.371170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549291 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.005 local terms energy: -160.278053 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.145 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -613.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753314 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.001 local terms energy: -163.532301 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -606.443925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969816 (E_RNA) where: Base-Base interactions energy: -453.012 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.188 local terms energy: -154.449218 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -604.673115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.673115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843054 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -173.802 Base-Backbone interact. energy: -0.001 local terms energy: -157.479946 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -593.296266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619363 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.038093 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -574.131803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410691 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.002 local terms energy: -146.602668 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -49.250 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -572.351452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920303 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.289 local terms energy: -149.406155 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -552.431707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.431707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739401 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.493 local terms energy: -137.168897 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -44.975 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -551.131340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800555 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.003 local terms energy: -144.252590 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -483.175533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.175533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188410 (E_RNA) where: Base-Base interactions energy: -355.224 where: short stacking energy: -133.091 Base-Backbone interact. energy: 1.130 local terms energy: -131.094807 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 2.013 (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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -624.493201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.493201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.527294 (E_RNA) where: Base-Base interactions energy: -460.583 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.002 local terms energy: -163.942843 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -611.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.710521 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.002 local terms energy: -164.089683 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -605.615629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705258 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.001 local terms energy: -153.396755 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -594.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.125297 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -157.550033 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -588.500518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756864 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.000 local terms energy: -148.322344 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.325426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167077 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.223 local terms energy: -150.911318 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.842 (S_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: 304 Temperature: 1.200000 Total energy: -563.563057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090504 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.022 local terms energy: -138.601415 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -572.459610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978056 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.010 local terms energy: -138.609913 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -48.964 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -548.468396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192386 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.042 local terms energy: -121.871838 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.724 (S_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: 304 Temperature: 1.350000 Total energy: -480.207876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.962318 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.370 local terms energy: -108.826363 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -623.244676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.244676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.745175 (E_RNA) where: Base-Base interactions energy: -453.536 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.001 local terms energy: -170.208385 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -49.808 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.861976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928189 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.008 local terms energy: -154.207612 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -611.225422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.553998 (E_RNA) where: Base-Base interactions energy: -450.068 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.003 local terms energy: -163.723265 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.771869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073683 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -159.530195 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -593.252964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459523 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.537 local terms energy: -154.679683 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -578.755297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769999 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.278 local terms energy: -153.757148 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.580 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -575.092520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353215 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.000 local terms energy: -140.936127 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -555.554374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880496 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.003 local terms energy: -136.361588 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.403 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -578.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771100 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.007 local terms energy: -144.245729 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -471.022336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868439 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -125.320 Base-Backbone interact. energy: -0.302 local terms energy: -119.001199 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -614.077344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.077344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346259 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.002 local terms energy: -168.637488 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.680 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -601.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685574 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.205 local terms energy: -152.143242 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -619.467403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.467403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.572277 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.002 local terms energy: -173.580431 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.309 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -598.850284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.850284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.961063 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.324 local terms energy: -157.773150 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -583.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493721 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.593 local terms energy: -152.597356 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -585.153035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543371 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.001 local terms energy: -149.218993 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -562.373670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787751 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.000 local terms energy: -142.715684 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -585.998255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726831 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.127 local terms energy: -156.766291 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.569 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -554.794047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387032 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.005 local terms energy: -131.319686 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -476.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349336 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.795 local terms energy: -121.590092 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.296850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.296850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406137 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.003 local terms energy: -165.193321 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.880 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.610684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840765 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.000 local terms energy: -157.846784 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -604.606930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659844 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.002 local terms energy: -165.499444 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -49.760 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -588.382149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024966 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.407 local terms energy: -154.380658 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -584.793296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045465 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.001 local terms energy: -143.212594 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -567.036729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432271 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.596 local terms energy: -144.804840 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -580.488387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826600 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.518 local terms energy: -151.768825 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.998 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -570.457888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620485 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.001 local terms energy: -147.712603 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -46.240 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -553.161099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.161099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567130 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.258 local terms energy: -138.730603 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -482.211178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.340190 (E_RNA) where: Base-Base interactions energy: -362.676 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.240 local terms energy: -125.423872 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 6.129 (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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -616.039124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.039124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.103893 (E_RNA) where: Base-Base interactions energy: -451.430 where: short stacking energy: -175.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.737345 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -602.902061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.902061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997241 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.001 local terms energy: -163.290949 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.308451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546597 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.295 local terms energy: -158.181710 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.304 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -599.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450763 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.000 local terms energy: -154.586086 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.320 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.697682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969395 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.012 local terms energy: -139.990912 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -588.670046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014778 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.000 local terms energy: -148.146954 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -571.421739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863914 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.003 local terms energy: -153.120133 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -573.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742093 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.006 local terms energy: -151.837685 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -550.641709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314595 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.001 local terms energy: -142.990285 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -480.363057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693437 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -128.481 Base-Backbone interact. energy: 2.055 local terms energy: -115.470641 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.330 (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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -613.397124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.542036 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.002 local terms energy: -168.058760 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -604.243612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.243612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740383 (E_RNA) where: Base-Base interactions energy: -450.165 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.124 local terms energy: -155.051447 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -594.211488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613041 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.041 local terms energy: -155.366216 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -592.619404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913283 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.002 local terms energy: -145.478681 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -590.881335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058296 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.023 local terms energy: -157.557738 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.622 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -585.744283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081172 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -150.698701 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -570.387671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862241 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.373 local terms energy: -151.321449 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.203 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.981822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.981822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196803 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.000 local terms energy: -150.626423 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -562.388712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461118 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -158.799 Base-Backbone interact. energy: 0.710 local terms energy: -140.050286 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -488.560955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.041200 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.135 local terms energy: -123.933741 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.480 (S_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: 310 Temperature: 0.900000 Total energy: -613.114356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.475044 (E_RNA) where: Base-Base interactions energy: -455.896 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.001 local terms energy: -158.769862 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.641610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686834 (E_RNA) where: Base-Base interactions energy: -448.192 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.046 local terms energy: -153.449316 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.212 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: 310 Temperature: 1.000000 Total energy: -595.905580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108806 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.045 local terms energy: -152.565903 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -586.597203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773688 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.049 local terms energy: -150.622415 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -47.650 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -588.870113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982948 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.001 local terms energy: -153.185189 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -568.666738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.666738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101458 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.022 local terms energy: -141.035943 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -47.353 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -584.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669044 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.002 local terms energy: -153.415266 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -566.005564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157333 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.043 local terms energy: -136.993855 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -560.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986358 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.008 local terms energy: -145.985339 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.538 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -481.372126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.372126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711617 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.052 local terms energy: -119.475666 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -623.480920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.480920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.549004 (E_RNA) where: Base-Base interactions energy: -456.458 where: short stacking energy: -177.229 Base-Backbone interact. energy: -0.004 local terms energy: -167.087157 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.472 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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -598.337277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461847 (E_RNA) where: Base-Base interactions energy: -453.699 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.001 local terms energy: -144.761653 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -600.440767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173098 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.003 local terms energy: -156.122261 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -606.465414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.465414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846463 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.123 local terms energy: -159.324505 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -587.572618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650882 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.318 local terms energy: -149.598867 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753147 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.000 local terms energy: -152.495992 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -554.011985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449198 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.162 local terms energy: -139.537682 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -49.087 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -545.807048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192796 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -129.456845 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.701 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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -570.945682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978774 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -156.514 Base-Backbone interact. energy: 0.262 local terms energy: -146.794291 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -482.733533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080189 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.861 local terms energy: -116.209174 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -615.837942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.837942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355607 (E_RNA) where: Base-Base interactions energy: -453.772 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.582940 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.399 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -621.635254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.635254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711575 (E_RNA) where: Base-Base interactions energy: -446.652 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.001 local terms energy: -175.058289 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.162990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301705 (E_RNA) where: Base-Base interactions energy: -442.940 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.158 local terms energy: -158.203311 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.107 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -592.109604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460802 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.042 local terms energy: -152.521841 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -596.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.719492 (E_RNA) where: Base-Base interactions energy: -443.594 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.000 local terms energy: -153.124857 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.180 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -574.626709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849050 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.050 local terms energy: -144.402330 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.786 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -585.124800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737660 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.000 local terms energy: -158.568135 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -547.697569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.697569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161949 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.014 local terms energy: -134.819644 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -45.281 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -562.939368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523219 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.124 local terms energy: -150.082803 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -472.682568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.682568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.859745 (E_RNA) where: Base-Base interactions energy: -351.221 where: short stacking energy: -132.031 Base-Backbone interact. energy: 0.203 local terms energy: -122.841283 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -612.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.566867 (E_RNA) where: Base-Base interactions energy: -455.537 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.004 local terms energy: -157.025476 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -612.803683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050623 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.006 local terms energy: -171.036454 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -52.435 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -601.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323478 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.042 local terms energy: -160.822091 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -594.823424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315470 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.238 local terms energy: -166.200125 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.087 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -582.326250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665480 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.305 local terms energy: -144.606096 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.538 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -588.326189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536640 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.091 local terms energy: -146.728696 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -572.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421451 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.004 local terms energy: -150.429025 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.589 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -573.284532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085922 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.151104 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -553.754540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.754540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004402 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.042 local terms energy: -130.497501 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -45.255 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -463.324783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.324783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.285784 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.087 local terms energy: -120.733896 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 8.961 (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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.861953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.861953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.056626 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.279 local terms energy: -164.781236 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -596.113225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397585 (E_RNA) where: Base-Base interactions energy: -447.966 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.281 local terms energy: -148.150660 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -614.096878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287292 (E_RNA) where: Base-Base interactions energy: -451.920 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.294 local terms energy: -162.072783 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -599.367590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551232 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.041 local terms energy: -160.950384 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -602.930882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087867 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.000 local terms energy: -162.772798 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -571.875531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047134 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.050 local terms energy: -139.587201 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -575.567568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854014 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.001 local terms energy: -149.907545 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.122 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: 314 Temperature: 1.250000 Total energy: -554.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821564 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.174 local terms energy: -146.994163 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.519 (S_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: 314 Temperature: 1.300000 Total energy: -555.957216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196335 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.003 local terms energy: -142.653023 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.584 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -480.351067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172523 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -131.303 Base-Backbone interact. energy: -0.149 local terms energy: -123.222701 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -627.275692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.275692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.365950 (E_RNA) where: Base-Base interactions energy: -458.517 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.122 local terms energy: -168.726433 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -607.617777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.617777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858573 (E_RNA) where: Base-Base interactions energy: -451.275 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.000 local terms energy: -156.583008 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.151 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -602.138080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.138080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483883 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.122 local terms energy: -160.743385 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -599.673083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811087 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -150.743652 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -586.028293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.028293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071569 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.001 local terms energy: -152.508811 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -580.606804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838068 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.137060 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -561.854730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694048 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.131 local terms energy: -141.243515 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.839 (S_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: 315 Temperature: 1.250000 Total energy: -572.833188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881399 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.000 local terms energy: -157.932144 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 1.048 (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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -565.515004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755702 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -136.570543 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.972 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -490.958243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.567898 (E_RNA) where: Base-Base interactions energy: -353.645 where: short stacking energy: -126.988 Base-Backbone interact. energy: 0.009 local terms energy: -139.931725 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.139700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.139700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.238706 (E_RNA) where: Base-Base interactions energy: -455.089 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.001 local terms energy: -157.148656 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.703 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: 316 Temperature: 0.950000 Total energy: -607.828492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133899 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.000 local terms energy: -159.151636 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.572755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761107 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.124 local terms energy: -162.236180 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -53.448 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: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -595.722892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938253 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -157.169131 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -583.486642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174160 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.125 local terms energy: -145.653816 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.933132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507616 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.033388 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -587.002021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300497 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.350935 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.201 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: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -570.111551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431144 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -161.909 Base-Backbone interact. energy: 2.173 local terms energy: -144.514101 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.671 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -561.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463760 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -154.890 Base-Backbone interact. energy: -1.214 local terms energy: -148.575404 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.728 (S_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: 316 Temperature: 1.350000 Total energy: -495.195288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.195288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476861 (E_RNA) where: Base-Base interactions energy: -361.230 where: short stacking energy: -132.966 Base-Backbone interact. energy: 2.032 local terms energy: -138.279090 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.282 (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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.009189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.009189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.223942 (E_RNA) where: Base-Base interactions energy: -446.023 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.002 local terms energy: -167.199100 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -618.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.568159 (E_RNA) where: Base-Base interactions energy: -451.640 where: short stacking energy: -174.841 Base-Backbone interact. energy: -0.002 local terms energy: -166.926160 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -605.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.736840 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.000 local terms energy: -159.066569 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -596.612095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691628 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.001 local terms energy: -154.428231 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.292 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: 317 Temperature: 1.100000 Total energy: -578.606447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.915910 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.036 local terms energy: -144.442333 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -44.988 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -583.813753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.813753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913887 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -154.120236 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.521 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.737946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127286 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.004 local terms energy: -144.464206 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -559.948577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556174 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.284 local terms energy: -143.574803 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -563.693558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007160 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.044 local terms energy: -149.108284 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -461.083181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.919442 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -128.926 Base-Backbone interact. energy: 2.429 local terms energy: -108.689756 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 4.836 (S_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: 318 Temperature: 0.900000 Total energy: -624.351277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.351277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.493993 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.000 local terms energy: -169.851456 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.926 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.148494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408257 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.125 local terms energy: -157.911015 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -602.100008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393466 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.156 local terms energy: -167.935579 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -598.676019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087662 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -167.013729 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -51.067 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -587.591106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992955 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.041 local terms energy: -155.650824 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -579.610634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063197 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.001 local terms energy: -152.109183 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -563.738180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946749 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.003 local terms energy: -136.107152 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -46.916 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -555.152175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358045 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.132 local terms energy: -135.129504 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -44.433 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -568.403376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670675 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.026 local terms energy: -146.298873 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -500.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325844 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.254 local terms energy: -129.126510 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 3.199 (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: 319 Temperature: 0.900000 Total energy: -618.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253310 (E_RNA) where: Base-Base interactions energy: -447.503 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.000 local terms energy: -170.750146 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -51.627 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -605.755391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.991166 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.001 local terms energy: -161.108126 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -608.186646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497253 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.158 local terms energy: -172.572749 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -52.002 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: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -595.068397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309861 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -155.376213 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.618 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -594.899943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057612 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -162.803139 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -52.053 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -591.976315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259116 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.002 local terms energy: -155.374748 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -581.977482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245283 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.008 local terms energy: -151.277488 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -566.314786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989429 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.090 local terms energy: -151.859967 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -556.133561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609320 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.122 local terms energy: -143.159816 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -497.655912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.655912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608535 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -136.742 Base-Backbone interact. energy: 0.053 local terms energy: -138.779966 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -617.234951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.391308 (E_RNA) where: Base-Base interactions energy: -452.018 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -165.371715 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.582 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: 320 Temperature: 0.950000 Total energy: -609.374311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.448900 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.002 local terms energy: -164.833762 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.395 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -606.113262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.467063 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.001 local terms energy: -161.332796 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -605.285111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825981 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.002 local terms energy: -160.298841 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.063 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -595.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123779 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.001 local terms energy: -156.321614 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.044 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -580.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798453 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.008 local terms energy: -150.231695 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.023 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -575.990882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229032 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -145.304961 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -571.354364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919672 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.043 local terms energy: -146.593175 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -553.055998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938664 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.001 local terms energy: -142.668959 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -521.644786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.644786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542963 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -137.542 Base-Backbone interact. energy: 0.403 local terms energy: -141.598481 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -618.249590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.249590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.499271 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.002 local terms energy: -171.663290 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -609.900380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.900380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080119 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.042 local terms energy: -164.409349 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.816 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -601.620972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350273 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.002 local terms energy: -161.303656 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.642206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027410 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.147 local terms energy: -147.379432 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -595.721346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077167 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.042 local terms energy: -162.188079 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -590.123707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369806 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.000 local terms energy: -153.627054 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -576.941211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605793 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -155.236728 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -573.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743737 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -161.988 Base-Backbone interact. energy: 0.080 local terms energy: -149.573298 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.894 (S_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: 321 Temperature: 1.300000 Total energy: -554.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793157 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.395 local terms energy: -145.306082 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -495.192705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.265079 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -138.942 Base-Backbone interact. energy: 0.446 local terms energy: -122.852732 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -617.269499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.269499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.363039 (E_RNA) where: Base-Base interactions energy: -453.202 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.000 local terms energy: -164.161088 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -607.465465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599886 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -165.613 Base-Backbone interact. energy: 0.007 local terms energy: -166.737598 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -614.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.319214 (E_RNA) where: Base-Base interactions energy: -454.291 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.001 local terms energy: -160.027290 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -50.119 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -609.107095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.107095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.372467 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.001 local terms energy: -156.117155 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -587.653774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013180 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.633335 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -587.079423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293062 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.011 local terms energy: -150.797077 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -569.732900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566691 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.486 local terms energy: -146.390270 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.834 (S_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: -555.528189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182246 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.001 local terms energy: -151.356140 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.654 (S_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: 322 Temperature: 1.300000 Total energy: -554.798698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.798698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.195289 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.016 local terms energy: -144.127658 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -48.268 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -500.757833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.757833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235891 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -133.050 Base-Backbone interact. energy: 2.549 local terms energy: -114.842760 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -619.085838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.085838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.188901 (E_RNA) where: Base-Base interactions energy: -452.486 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.000 local terms energy: -166.702267 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.904 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -611.931984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.018754 (E_RNA) where: Base-Base interactions energy: -449.398 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.041 local terms energy: -162.579522 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -605.881780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.881780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125062 (E_RNA) where: Base-Base interactions energy: -444.903 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.238 local terms energy: -160.983879 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.910 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -591.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302885 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.004 local terms energy: -156.970016 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.788852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077561 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.097 local terms energy: -144.994736 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.150 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -584.510417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.510417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.844971 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.158 local terms energy: -145.959698 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -581.553050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737620 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.002 local terms energy: -150.351925 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -561.400944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685124 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.009 local terms energy: -136.565180 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.779 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -557.449994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615708 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.004 local terms energy: -142.853788 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -513.666961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567620 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -141.301 Base-Backbone interact. energy: 1.670 local terms energy: -120.017323 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -613.261069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729717 (E_RNA) where: Base-Base interactions energy: -449.650 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.360 local terms energy: -163.720386 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -615.729628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.729628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.814249 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.000 local terms energy: -164.926281 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.109 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.212681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820629 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.000 local terms energy: -153.667828 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.186 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -601.222045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448237 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.279 local terms energy: -165.672935 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -589.349250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394130 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.240 local terms energy: -147.398059 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -51.010 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -583.584881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664118 (E_RNA) where: Base-Base interactions energy: -433.810 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.029 local terms energy: -149.824549 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -50.298 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.359239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.359239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699820 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.001 local terms energy: -147.767445 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -576.054146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425598 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.131 local terms energy: -146.608557 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -52.556 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -519.577811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.271198 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -138.198 Base-Backbone interact. energy: 2.087 local terms energy: -146.501953 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 1.693 (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: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -558.332348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528328 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.008 local terms energy: -134.464351 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -622.219284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.219284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.414666 (E_RNA) where: Base-Base interactions energy: -451.958 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.001 local terms energy: -170.456550 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -614.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159285 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.000 local terms energy: -165.756640 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -594.711419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941569 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.002 local terms energy: -152.226108 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.001 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: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.845354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297976 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.000 local terms energy: -158.725773 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.675 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -591.566835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770717 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -163.438820 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.597 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -581.794216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816591 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.002 local terms energy: -144.947420 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -571.790989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088696 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.005 local terms energy: -145.539727 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -47.918 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -571.779343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.182605 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.413 local terms energy: -147.294132 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.574 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -508.746195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.746195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959782 (E_RNA) where: Base-Base interactions energy: -381.086 where: short stacking energy: -129.987 Base-Backbone interact. energy: 0.117 local terms energy: -129.990940 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 2.214 (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: 325 Temperature: 1.350000 Total energy: -552.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997133 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.355 local terms energy: -146.842923 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -617.588196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835260 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -177.274 Base-Backbone interact. energy: -0.074 local terms energy: -166.101482 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -618.388596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.388596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609179 (E_RNA) where: Base-Base interactions energy: -457.135 where: short stacking energy: -176.241 Base-Backbone interact. energy: -0.239 local terms energy: -161.235415 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -607.513222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995420 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.042 local terms energy: -159.142448 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -46.938 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -589.636048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205942 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.323 local terms energy: -158.212573 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.525414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858003 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.332 local terms energy: -146.588755 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -47.459 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -588.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472235 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.003 local terms energy: -149.836212 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -567.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103303 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.510 local terms energy: -154.380182 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.761 (S_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: 326 Temperature: 1.250000 Total energy: -582.335310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561034 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.003 local terms energy: -152.845889 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -549.884017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064410 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.020 local terms energy: -139.477634 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -47.580 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -501.532466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.532466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282937 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -139.586 Base-Backbone interact. energy: 0.642 local terms energy: -140.013536 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -626.634559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.634559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.733324 (E_RNA) where: Base-Base interactions energy: -455.473 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.239 local terms energy: -171.021368 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.925773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240848 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.001 local terms energy: -158.937332 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -598.760104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947282 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.005 local terms energy: -155.050305 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.333 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: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.318130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478552 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -160.848774 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -594.962257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683511 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.004 local terms energy: -153.170652 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -592.466243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698278 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.000 local terms energy: -161.338564 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.363542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787241 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.002 local terms energy: -149.521847 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.249 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -558.833022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153399 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.627 local terms energy: -143.850418 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -559.918417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.918417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016165 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.005 local terms energy: -131.193581 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.017 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -491.659705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.354402 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -130.347 Base-Backbone interact. energy: 1.728 local terms energy: -126.737831 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -621.556558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.556558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.805369 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.315 local terms energy: -174.155752 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -614.430990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.473896 (E_RNA) where: Base-Base interactions energy: -453.752 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.005 local terms energy: -160.716931 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -590.966891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051631 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.010 local terms energy: -148.410640 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -595.713345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.960038 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.588 local terms energy: -151.688364 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.067 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -586.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218876 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.002 local terms energy: -147.218562 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -577.524751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.524751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098787 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.014 local terms energy: -158.116350 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -579.525209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897074 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.156 local terms energy: -148.735683 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -562.684864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244227 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.007 local terms energy: -144.864676 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -515.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.895254 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -147.257 Base-Backbone interact. energy: -2.339 local terms energy: -129.290020 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -550.025173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171023 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.012 local terms energy: -142.238729 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -618.984067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.984067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.168274 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.001 local terms energy: -172.870303 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.433446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601059 (E_RNA) where: Base-Base interactions energy: -445.427 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.013 local terms energy: -159.161781 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -604.738351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843829 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.004 local terms energy: -158.551401 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.647 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -592.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353082 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.001 local terms energy: -143.848008 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.245 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -601.381712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711543 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.631 local terms energy: -159.694488 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.355 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -581.995961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534343 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.000 local terms energy: -160.771676 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -576.801223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258267 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.002 local terms energy: -144.154960 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -555.204103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.204103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439204 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.229 local terms energy: -140.013778 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -494.932227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.454403 (E_RNA) where: Base-Base interactions energy: -364.897 where: short stacking energy: -141.787 Base-Backbone interact. energy: 2.246 local terms energy: -134.803449 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.522 (S_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: 329 Temperature: 1.350000 Total energy: -553.912341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.912341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200126 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.001 local terms energy: -139.543965 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -614.041553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.138209 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.002 local terms energy: -171.562919 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -610.034104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.034104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279271 (E_RNA) where: Base-Base interactions energy: -444.932 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -165.346634 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.398344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.398344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.598941 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.003 local terms energy: -152.975305 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -590.483589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636056 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.128 local terms energy: -156.121473 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.350 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -583.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960308 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.000 local terms energy: -153.233255 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.330 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -587.562833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795566 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.331 local terms energy: -155.578739 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.968 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: 330 Temperature: 1.200000 Total energy: -563.512741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822862 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.008 local terms energy: -142.167099 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -573.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171065 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -159.158 Base-Backbone interact. energy: 0.852 local terms energy: -157.404932 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -567.028274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548110 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.469 local terms energy: -141.246013 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -50.784 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -495.359491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.359491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.472934 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -129.439 Base-Backbone interact. energy: 0.884 local terms energy: -128.709349 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.113 (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: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -610.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.296852 (E_RNA) where: Base-Base interactions energy: -452.816 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.364 local terms energy: -159.381792 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.927032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268594 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.001 local terms energy: -161.005404 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -50.593 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.559917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.836481 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.001 local terms energy: -163.091933 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -597.019519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393532 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.000 local terms energy: -162.673688 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.647 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -584.894091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030555 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.012 local terms energy: -145.312461 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -47.208 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -572.821779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161145 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.090 local terms energy: -158.079449 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -47.438 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -574.462621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063167 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.041 local terms energy: -154.272009 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.303 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -568.709758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169562 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.007 local terms energy: -140.854819 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -572.648941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828116 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.221 local terms energy: -149.502732 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -492.153062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.721647 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.756 local terms energy: -125.404267 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -612.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882185 (E_RNA) where: Base-Base interactions energy: -450.000 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.001 local terms energy: -162.881717 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -606.273919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487224 (E_RNA) where: Base-Base interactions energy: -448.958 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.001 local terms energy: -157.603376 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -609.056639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.111178 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.005 local terms energy: -155.814048 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.082 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.741600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863404 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.783 local terms energy: -155.407223 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -585.595799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982069 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.042 local terms energy: -156.090519 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -592.937198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156338 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.294 local terms energy: -155.687925 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.834507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204064 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.003 local terms energy: -146.041654 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -564.896157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285788 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.002 local terms energy: -146.559579 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.795 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -573.934107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621553 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -147.672015 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -478.849293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543495 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -141.130 Base-Backbone interact. energy: 8.396 local terms energy: -110.134508 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.464063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.464063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.885994 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.001 local terms energy: -169.576906 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.410 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.513261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.513261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.582990 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.004 local terms energy: -161.435785 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -595.663940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769328 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.004 local terms energy: -152.080295 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -594.316974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520437 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.942372 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -583.112379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396520 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -147.536826 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -589.519003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674633 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.000 local terms energy: -153.213635 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -46.964 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -569.051963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775850 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.013 local terms energy: -149.884506 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.724 (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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -580.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554814 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.001 local terms energy: -150.075815 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.258 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: 333 Temperature: 1.300000 Total energy: -552.177256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747527 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.102 local terms energy: -146.920602 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -499.649578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106540 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -142.001 Base-Backbone interact. energy: 2.193 local terms energy: -130.483211 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -620.492623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.492623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.651766 (E_RNA) where: Base-Base interactions energy: -457.376 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.274652 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.459 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -614.297194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472476 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.002 local terms energy: -170.497995 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -603.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275275 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.000 local terms energy: -164.834142 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.737 (S_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: 334 Temperature: 1.050000 Total energy: -595.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963646 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.007 local terms energy: -150.028684 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -593.903497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087754 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.003 local terms energy: -155.710147 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.785 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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -591.898179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923069 (E_RNA) where: Base-Base interactions energy: -444.165 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.015 local terms energy: -147.743296 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -573.441543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831873 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.029 local terms energy: -151.228799 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -579.811674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182215 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.002 local terms energy: -148.662497 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.403 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -555.473047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743110 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.022 local terms energy: -142.307015 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -509.571103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954825 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -143.581 Base-Backbone interact. energy: -1.474 local terms energy: -136.789925 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -618.897496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.897496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.142573 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.003 local terms energy: -168.688068 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.660 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -609.879853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.879853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017503 (E_RNA) where: Base-Base interactions energy: -455.859 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.001 local terms energy: -154.157892 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -608.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587471 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.124 local terms energy: -164.156598 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -606.495702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904036 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.156 local terms energy: -167.495062 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.167 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -587.264013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836019 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.002 local terms energy: -155.399256 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -590.462165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589396 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.368 local terms energy: -160.381818 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.228565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543227 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.001 local terms energy: -143.513066 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -567.790103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021197 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.001 local terms energy: -153.569465 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -559.248213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400825 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.169 local terms energy: -137.144019 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -51.353 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -488.044146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592692 (E_RNA) where: Base-Base interactions energy: -357.985 where: short stacking energy: -131.133 Base-Backbone interact. energy: 0.501 local terms energy: -137.109101 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -611.501762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.501762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.685484 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.009 local terms energy: -160.667199 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -609.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368639 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.009 local terms energy: -163.633085 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.706 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -606.776966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.973732 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.000 local terms energy: -168.685141 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -595.299843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520503 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.056397 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -588.891415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175466 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.043 local terms energy: -155.672095 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -577.204275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402239 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.005 local terms energy: -140.991334 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -591.724435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966229 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.002 local terms energy: -154.125106 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -565.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727535 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.127 local terms energy: -135.168439 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -47.730 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -522.701257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.701257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786027 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.041 local terms energy: -136.157729 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -556.533545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772814 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.003 local terms energy: -142.310019 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -606.536044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571669 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.402 local terms energy: -160.781967 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -606.034952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321365 (E_RNA) where: Base-Base interactions energy: -449.860 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.000 local terms energy: -156.460914 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.000 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: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -602.452004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883777 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.240 local terms energy: -160.897861 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.930 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -600.015753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.171572 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.006 local terms energy: -169.436814 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -589.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698406 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.008 local terms energy: -153.228827 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -576.902577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440363 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -162.024 Base-Backbone interact. energy: 0.018 local terms energy: -142.085040 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -579.361099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971965 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.279 local terms energy: -154.604463 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -570.282865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711688 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.007 local terms energy: -148.811284 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -502.154544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.154544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.185775 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -138.174 Base-Backbone interact. energy: 1.136 local terms energy: -123.220431 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 1.031 (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: 337 Temperature: 1.350000 Total energy: -561.200772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491032 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.248 local terms energy: -139.446460 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133515 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.001 local terms energy: -151.997363 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -50.020 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -606.614269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733597 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.002 local terms energy: -159.559799 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -608.312092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796970 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.006 local terms energy: -158.155853 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -592.320249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909945 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.000 local terms energy: -161.133431 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.612 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -589.244643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.516995 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.043 local terms energy: -152.855446 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -588.105989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593369 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.001 local terms energy: -156.259101 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -582.649366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022243 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.043 local terms energy: -151.929331 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -578.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053280 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -166.255 Base-Backbone interact. energy: 0.619 local terms energy: -150.623042 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -557.726048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074926 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.004 local terms energy: -148.063787 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -528.659314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762510 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -144.457 Base-Backbone interact. energy: 1.302 local terms energy: -140.750529 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -616.267236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418822 (E_RNA) where: Base-Base interactions energy: -455.743 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.001 local terms energy: -160.674951 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.264 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -614.506842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.506842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686789 (E_RNA) where: Base-Base interactions energy: -448.394 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -166.291270 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -609.348734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467356 (E_RNA) where: Base-Base interactions energy: -447.741 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.000 local terms energy: -161.725500 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -591.632803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777692 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.000 local terms energy: -147.084843 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.790 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: 339 Temperature: 1.100000 Total energy: -593.927308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347691 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.003 local terms energy: -157.657223 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -596.737887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.737887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113377 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.041 local terms energy: -166.902319 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -580.324066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759224 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.002 local terms energy: -150.745201 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.481 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -571.432579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086420 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.013 local terms energy: -156.687466 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -557.271955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086422 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.007 local terms energy: -151.215413 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -529.518505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599981 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -143.256 Base-Backbone interact. energy: 4.138 local terms energy: -148.247311 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 4.081 (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: 340 Temperature: 0.900000 Total energy: -614.921146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030659 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.001 local terms energy: -163.314033 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -614.859498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.859498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.001624 (E_RNA) where: Base-Base interactions energy: -450.019 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.001 local terms energy: -164.982243 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -612.246052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.246052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.417052 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.000 local terms energy: -162.378458 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -599.344436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.675977 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.002 local terms energy: -165.336344 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -591.560312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788413 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.588 local terms energy: -149.594476 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -47.527 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.593792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817902 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.029 local terms energy: -142.095657 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -573.470537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241401 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.312 local terms energy: -156.777511 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -574.163572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708511 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.002 local terms energy: -145.049673 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -523.219352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.219352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.794343 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -147.671 Base-Backbone interact. energy: 2.297 local terms energy: -123.684816 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 2.575 (S_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: 340 Temperature: 1.350000 Total energy: -555.629179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340583 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.290 local terms energy: -146.017489 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -615.811115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.068508 (E_RNA) where: Base-Base interactions energy: -454.035 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.000 local terms energy: -162.033594 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -53.092 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -616.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.898895 (E_RNA) where: Base-Base interactions energy: -453.396 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.041 local terms energy: -163.512383 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -602.548670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852603 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.587 local terms energy: -159.628001 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -604.677586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809808 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.001 local terms energy: -164.629868 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -51.506 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429929 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.001 local terms energy: -143.541645 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.344 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -590.835549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171297 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.083 local terms energy: -152.974535 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -51.837 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -573.976624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625090 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.005 local terms energy: -152.305942 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -568.106324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661403 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.590 local terms energy: -149.861907 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.474 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -483.363698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.690368 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -145.466 Base-Backbone interact. energy: 2.890 local terms energy: -114.549491 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -36.704 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -559.093389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683154 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.001 local terms energy: -150.164326 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.334 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -622.269165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.269165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.637765 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.001 local terms energy: -175.868133 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -52.688 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -609.895424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961643 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.269418 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -612.003935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.003935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.207335 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.001 local terms energy: -168.811964 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -594.381342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740442 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.002 local terms energy: -149.232805 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -591.487413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660445 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.022 local terms energy: -155.909261 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -578.251624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963995 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.010 local terms energy: -151.715430 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -569.011195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201911 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.575 local terms energy: -143.331832 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -569.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846401 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.001 local terms energy: -138.887591 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -571.502924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784824 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.002 local terms energy: -143.793645 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -503.163744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.106430 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -136.577 Base-Backbone interact. energy: 3.438 local terms energy: -125.574736 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -619.346530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.346530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.526539 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.000 local terms energy: -170.747766 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -53.355 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -611.933965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.933965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208385 (E_RNA) where: Base-Base interactions energy: -454.197 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.000 local terms energy: -158.222125 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -607.939264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332122 (E_RNA) where: Base-Base interactions energy: -449.897 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.002 local terms energy: -158.433710 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -603.978725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.025403 (E_RNA) where: Base-Base interactions energy: -455.743 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.002 local terms energy: -148.438582 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -598.437145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913441 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -158.767702 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.780 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -585.532659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853412 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.002 local terms energy: -165.296749 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.506 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -580.913131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.101334 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.281 local terms energy: -153.030525 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.810 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -569.700068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041895 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.084 local terms energy: -139.714730 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -563.755702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.755702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259668 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.002 local terms energy: -132.742427 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.996 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -512.607239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891426 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -138.769 Base-Backbone interact. energy: 0.319 local terms energy: -135.731275 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -606.931819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254583 (E_RNA) where: Base-Base interactions energy: -453.324 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -154.893255 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -610.887600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.887600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032868 (E_RNA) where: Base-Base interactions energy: -449.855 where: short stacking energy: -175.618 Base-Backbone interact. energy: -0.000 local terms energy: -161.660903 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -609.823887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873352 (E_RNA) where: Base-Base interactions energy: -454.367 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.505732 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.397470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724110 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.540989 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -595.673849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473906 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.627 local terms energy: -160.762539 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -579.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501215 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.002 local terms energy: -147.356418 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -576.162375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445383 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.010 local terms energy: -138.093622 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.932 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -570.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748366 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.002 local terms energy: -145.804978 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -47.846 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -558.977198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072736 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.212 local terms energy: -139.068074 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.147 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -502.166147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.166147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538874 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -137.973 Base-Backbone interact. energy: 0.719 local terms energy: -128.680821 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.652520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708107 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.158 local terms energy: -161.382986 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -610.183007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.183007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.596915 (E_RNA) where: Base-Base interactions energy: -456.293 where: short stacking energy: -177.734 Base-Backbone interact. energy: -0.002 local terms energy: -154.557291 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -618.993679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.993679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.263500 (E_RNA) where: Base-Base interactions energy: -450.045 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.002 local terms energy: -169.216021 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -594.136138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263991 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.211 local terms energy: -157.583263 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.786 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -591.283488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450395 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -156.626004 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -573.565594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784513 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.005 local terms energy: -150.359935 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -574.033644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122891 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.043 local terms energy: -140.412167 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.141 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -567.395499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945459 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.029 local terms energy: -144.353463 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.587 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -568.012315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584856 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.001 local terms energy: -150.896386 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -52.183 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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -515.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.002035 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -141.247 Base-Backbone interact. energy: 0.914 local terms energy: -129.833807 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -615.492495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.492495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.701433 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.004 local terms energy: -170.636111 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -609.760980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.007071 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.238 local terms energy: -164.269579 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -602.242599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243610 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.003 local terms energy: -162.721991 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.459 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: 346 Temperature: 1.050000 Total energy: -609.488238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951166 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.002 local terms energy: -163.867927 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -598.502661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908695 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.011 local terms energy: -160.088066 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -575.471940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.832899 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.050 local terms energy: -147.977758 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -577.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423132 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.002 local terms energy: -158.726594 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -572.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473743 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.242 local terms energy: -158.028172 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -504.089426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868086 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -139.843 Base-Backbone interact. energy: 4.973 local terms energy: -119.221004 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -37.565 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -558.307616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.570930 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.000 local terms energy: -135.823629 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -44.475 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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.686685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753928 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.363 local terms energy: -167.599036 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -609.141423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248249 (E_RNA) where: Base-Base interactions energy: -453.818 where: short stacking energy: -175.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.429216 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.223 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -605.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012876 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.212 local terms energy: -165.276649 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -598.877678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215918 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.635 local terms energy: -163.300661 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -595.133260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.133260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498561 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.126 local terms energy: -159.768041 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.077 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -578.873776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183139 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.492 local terms energy: -147.396858 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.424 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -575.813642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037803 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.021 local terms energy: -149.422212 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -513.507778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.507778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.504725 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.669 local terms energy: -133.726513 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -39.270 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -561.311390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999719 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.069 local terms energy: -148.590690 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -567.124786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666672 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.008 local terms energy: -142.791775 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -618.848761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.848761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.012293 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.001 local terms energy: -159.117262 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -606.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008212 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -169.873 Base-Backbone interact. energy: 0.647 local terms energy: -161.900757 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -49.748 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.981926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.087661 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.003 local terms energy: -151.527898 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.829 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -594.169829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453485 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.001 local terms energy: -161.950431 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.611 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -597.182547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.665778 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.000 local terms energy: -164.778328 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -587.424311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595434 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.003 local terms energy: -160.470710 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.648 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -538.156280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.156280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691087 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -142.771 Base-Backbone interact. energy: 3.576 local terms energy: -152.523267 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.517 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -574.583322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648497 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.165 local terms energy: -150.481356 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -575.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321369 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.576 local terms energy: -146.114408 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.241 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -543.938765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594743 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.575 local terms energy: -139.926254 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -616.344667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.696195 (E_RNA) where: Base-Base interactions energy: -458.941 where: short stacking energy: -178.366 Base-Backbone interact. energy: -0.576 local terms energy: -159.319282 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -608.120348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472508 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.000 local terms energy: -162.087841 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -50.352 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -596.750284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005729 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.002 local terms energy: -169.986365 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -595.325773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506073 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.163 local terms energy: -163.126638 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -611.651429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708851 (E_RNA) where: Base-Base interactions energy: -449.543 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.165285 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.874 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -578.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820261 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.290 local terms energy: -165.883413 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -548.134439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528803 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.288 local terms energy: -141.287933 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -566.434807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812133 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.002 local terms energy: -149.242288 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.085455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.085455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164800 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.041 local terms energy: -140.911954 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -539.726902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.726902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150953 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.074 local terms energy: -131.945726 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -45.461 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -620.529226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.529226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612587 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.290 local terms energy: -165.762487 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -614.894749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.894749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256770 (E_RNA) where: Base-Base interactions energy: -449.073 where: short stacking energy: -178.026 Base-Backbone interact. energy: -0.000 local terms energy: -168.020033 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -602.990077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174131 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.124 local terms energy: -162.045832 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -589.536931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743598 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.013 local terms energy: -158.498746 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.206 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -592.008049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380147 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.001 local terms energy: -153.327666 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -581.040328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414062 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.001 local terms energy: -152.012540 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -580.122335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955857 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -165.696 Base-Backbone interact. energy: 0.257 local terms energy: -153.880633 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.834 (S_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: 350 Temperature: 1.250000 Total energy: -518.251005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.251005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818954 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -129.425 Base-Backbone interact. energy: 1.228 local terms energy: -137.940086 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -559.315463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642328 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.002 local terms energy: -144.800117 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.329 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -533.193888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.658208 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.004 local terms energy: -130.701957 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -619.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.525357 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.001 local terms energy: -167.803040 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -611.117889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.117889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.444163 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.174 local terms energy: -169.702276 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.461 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -611.597681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862743 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -168.356945 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -600.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782956 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.738997 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -595.002013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153370 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.203 local terms energy: -161.554420 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -581.313733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573138 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -145.035325 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -579.914430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517690 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.001 local terms energy: -137.422739 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -564.432677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.759735 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.004 local terms energy: -142.880963 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -509.015237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.015237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.605274 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -141.384 Base-Backbone interact. energy: 0.442 local terms energy: -120.526530 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -524.750280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.568656 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.002 local terms energy: -133.758765 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -615.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890793 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.002 local terms energy: -168.010589 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -613.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.543021 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.001 local terms energy: -163.230562 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -606.877628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369025 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.001 local terms energy: -162.407322 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.539635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120222 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.368 local terms energy: -164.224692 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -583.173020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430702 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.000 local terms energy: -155.788339 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -578.424398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984687 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.169 local terms energy: -156.315463 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -569.939410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301669 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.043 local terms energy: -146.543078 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -572.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627137 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.035 local terms energy: -145.896148 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -549.484829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358982 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.004 local terms energy: -139.222142 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.874 (S_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: 352 Temperature: 1.350000 Total energy: -491.642500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.582878 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -137.601 Base-Backbone interact. energy: 0.637 local terms energy: -125.538272 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 5.940 (S_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: 353 Temperature: 0.900000 Total energy: -618.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.095868 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.041 local terms energy: -168.248199 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -615.429228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.429228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.439782 (E_RNA) where: Base-Base interactions energy: -449.968 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.171 local terms energy: -165.575942 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -604.933252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047186 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.000 local terms energy: -161.718516 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.602459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752214 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.004 local terms energy: -152.413057 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -596.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207273 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.001 local terms energy: -161.757486 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.005 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -583.910469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121229 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.005 local terms energy: -142.719011 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -563.296397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.273103 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.001 local terms energy: -142.790996 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -52.106 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -563.283161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810628 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.001 local terms energy: -144.180629 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -563.033819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647185 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.087 local terms energy: -156.913915 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -485.599771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.599771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.400209 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -130.722 Base-Backbone interact. energy: 0.482 local terms energy: -120.213518 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -617.764978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.764978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835414 (E_RNA) where: Base-Base interactions energy: -459.517 where: short stacking energy: -178.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.317010 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -607.965152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.965152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136344 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.042 local terms energy: -160.787946 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.011405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254412 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.002 local terms energy: -159.263451 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.627 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -599.662594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055827 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -166.271 Base-Backbone interact. energy: 0.384 local terms energy: -163.847056 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -582.803687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.803687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272336 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -169.237 Base-Backbone interact. energy: 0.102 local terms energy: -145.396369 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -47.307 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -574.294080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.294080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387168 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.080 local terms energy: -139.881430 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.445 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -583.281561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736699 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.002 local terms energy: -148.274908 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -561.995869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492154 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.004 local terms energy: -146.762594 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -555.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302942 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.005 local terms energy: -149.036989 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.986 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -487.050884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.050884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.033321 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -134.004 Base-Backbone interact. energy: 1.358 local terms energy: -123.109726 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -617.168233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.168233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.258861 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -175.042 Base-Backbone interact. energy: -0.002 local terms energy: -168.742026 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -607.247528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577256 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.000 local terms energy: -159.062355 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.738 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -600.343079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.343079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484815 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.085 local terms energy: -161.379629 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -50.096 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -603.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066023 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -168.282 Base-Backbone interact. energy: 0.573 local terms energy: -162.649348 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.859 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -600.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321092 (E_RNA) where: Base-Base interactions energy: -456.095 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.001 local terms energy: -145.433099 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -588.604951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650550 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.163 local terms energy: -147.993095 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -575.437829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588912 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.002 local terms energy: -133.337794 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -565.876975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.876975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615860 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.640 local terms energy: -135.255885 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.281455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293831 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.290 local terms energy: -140.940869 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 1.012 (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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -510.638231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.638231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298864 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -128.596 Base-Backbone interact. energy: -1.282 local terms energy: -140.397353 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -617.901714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.901714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.156949 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.000 local terms energy: -169.892918 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.654 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: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -611.568907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825597 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.000 local terms energy: -166.032875 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -608.568075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958600 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.041 local terms energy: -169.017915 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -594.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896495 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.003 local terms energy: -156.435014 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.916 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -595.355217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.462755 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.000 local terms energy: -159.182839 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -585.445786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800604 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -145.861113 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -50.794 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -566.692429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.928753 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.001 local terms energy: -142.858934 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.072 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -580.600031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781527 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.007 local terms energy: -155.572521 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -537.713461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.713461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534223 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.009 local terms energy: -126.488287 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -507.232850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.232850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317145 (E_RNA) where: Base-Base interactions energy: -367.824 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.160 local terms energy: -140.333011 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -43.063 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -614.168938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.168938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.315809 (E_RNA) where: Base-Base interactions energy: -452.680 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.002 local terms energy: -161.633767 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.770 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.261492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.261492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.486565 (E_RNA) where: Base-Base interactions energy: -447.592 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.001 local terms energy: -159.893418 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -607.487360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.487360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046957 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.002 local terms energy: -160.902740 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -595.313919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540306 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -153.572596 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -588.258298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366317 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -171.906 Base-Backbone interact. energy: 1.194 local terms energy: -145.777427 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -569.531862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.531862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151609 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.280 local terms energy: -153.620789 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -582.095542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503840 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.002 local terms energy: -150.068880 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.572 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -553.521614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731381 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.124 local terms energy: -134.668970 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -558.553102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723720 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.002 local terms energy: -140.208986 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -47.671 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -501.717492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.717492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723581 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -140.618 Base-Backbone interact. energy: 0.797 local terms energy: -123.451103 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -39.935 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -622.436493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.436493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.591160 (E_RNA) where: Base-Base interactions energy: -460.539 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.007 local terms energy: -162.044818 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.163 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -600.628647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665297 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -160.097323 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.114 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -601.063931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205043 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.164 local terms energy: -153.310443 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -591.092028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266557 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.001 local terms energy: -151.294537 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -584.990683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679517 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.003 local terms energy: -150.749211 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.689 (S_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: 358 Temperature: 1.150000 Total energy: -581.129319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.129319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645522 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -163.243 Base-Backbone interact. energy: 1.186 local terms energy: -154.586525 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -572.072182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371721 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.001 local terms energy: -146.725882 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -575.343863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757421 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.005 local terms energy: -149.479215 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -565.255251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753614 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.012 local terms energy: -138.451859 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.383 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -504.000317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.870964 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -140.782 Base-Backbone interact. energy: 0.656 local terms energy: -126.910373 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -621.827956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.827956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.282770 (E_RNA) where: Base-Base interactions energy: -457.335 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.122 local terms energy: -164.826151 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -606.467181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809995 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.435 local terms energy: -160.497621 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.245 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -610.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.698239 (E_RNA) where: Base-Base interactions energy: -446.019 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.000 local terms energy: -164.678988 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.389952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658059 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.005 local terms energy: -150.181304 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -49.968 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -595.823676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435139 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.043 local terms energy: -152.978156 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -586.043619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182253 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.052 local terms energy: -161.308270 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -575.243026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419071 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.003 local terms energy: -147.642169 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.210 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -570.482371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064538 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.033 local terms energy: -149.406329 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -566.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375634 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.591 local terms energy: -146.022995 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -520.483788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.483788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.340083 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -143.548 Base-Backbone interact. energy: 0.670 local terms energy: -132.484495 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -620.301845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.301845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.499543 (E_RNA) where: Base-Base interactions energy: -451.015 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.003 local terms energy: -169.481834 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -614.208206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.651137 (E_RNA) where: Base-Base interactions energy: -453.710 where: short stacking energy: -175.558 Base-Backbone interact. energy: -0.001 local terms energy: -160.940427 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.658 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -604.540117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835217 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.001 local terms energy: -158.125719 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.248 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -596.176221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425729 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.047 local terms energy: -152.702741 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.196 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.520614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.520614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849327 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.014 local terms energy: -152.040141 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -588.847262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149293 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.795929 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.682 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -582.086647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.449238 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.138 local terms energy: -150.287482 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -570.902374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636315 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.008 local terms energy: -146.537152 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -570.004420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234416 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.247 local terms energy: -141.217093 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -531.424866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326343 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -139.838 Base-Backbone interact. energy: 1.665 local terms energy: -145.120350 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -613.782718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117782 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -175.651 Base-Backbone interact. energy: -0.000 local terms energy: -161.523426 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -614.816665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.816665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911479 (E_RNA) where: Base-Base interactions energy: -451.390 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -163.520227 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -600.049608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338858 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.000 local terms energy: -165.248298 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.124836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685003 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.589 local terms energy: -149.727838 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -591.189022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425409 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.002 local terms energy: -162.074019 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -585.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.212539 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.003 local terms energy: -149.772103 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -577.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233079 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -147.206885 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -570.224543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485236 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.414 local terms energy: -149.795033 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -46.272 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: 361 Temperature: 1.300000 Total energy: -538.567519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.567519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765854 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.001 local terms energy: -136.296205 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -499.329447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667218 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -139.167 Base-Backbone interact. energy: 0.163 local terms energy: -117.892146 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -619.913300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.913300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.097333 (E_RNA) where: Base-Base interactions energy: -455.595 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -164.501446 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -611.440964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470752 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -178.243 Base-Backbone interact. energy: -0.124 local terms energy: -148.956798 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -599.234512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557983 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -169.968 Base-Backbone interact. energy: 0.510 local terms energy: -158.090755 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -611.736820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918459 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -168.302296 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.129 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -593.179468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358838 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.004 local terms energy: -149.793735 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -583.887668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.141573 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.002 local terms energy: -152.350193 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -584.229890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442546 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -163.037 Base-Backbone interact. energy: 0.038 local terms energy: -153.442472 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -574.747379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165011 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.239 local terms energy: -146.802083 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -572.063321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364860 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -161.417 Base-Backbone interact. energy: 0.439 local terms energy: -145.565631 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.117 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: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -520.100724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.100724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.706928 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.522 local terms energy: -134.726132 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -621.904577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.904577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.046311 (E_RNA) where: Base-Base interactions energy: -451.443 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.007 local terms energy: -170.595866 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -602.228231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549177 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.001 local terms energy: -161.707438 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.114 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -602.789448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.789448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.116642 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.001 local terms energy: -155.258952 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.506 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -601.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574881 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.045 local terms energy: -160.553314 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.437 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -587.367647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473888 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.124860 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -587.251600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524847 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.001 local terms energy: -149.335699 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -50.607 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -565.637389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873035 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.017 local terms energy: -136.991088 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -49.362 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -585.016147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496629 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.576 local terms energy: -161.241338 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.034 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -569.564932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712227 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.167 local terms energy: -146.096918 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.342 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: 363 Temperature: 1.350000 Total energy: -520.588256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778375 (E_RNA) where: Base-Base interactions energy: -386.066 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.555 local terms energy: -134.157678 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.027 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.648667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918730 (E_RNA) where: Base-Base interactions energy: -447.548 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.048 local terms energy: -160.585209 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -611.729223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.729223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783454 (E_RNA) where: Base-Base interactions energy: -453.188 where: short stacking energy: -179.049 Base-Backbone interact. energy: -0.004 local terms energy: -158.591932 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -52.204 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: 364 Temperature: 1.000000 Total energy: -605.558874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.558874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693987 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.585 local terms energy: -157.031983 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.510 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: 364 Temperature: 1.050000 Total energy: -599.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235249 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.003 local terms energy: -152.047250 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.222 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: 364 Temperature: 1.100000 Total energy: -586.584641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717609 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.042 local terms energy: -151.453878 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.720 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: 364 Temperature: 1.150000 Total energy: -585.233479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353222 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.000 local terms energy: -148.500187 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -570.719152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350803 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.002 local terms energy: -146.364150 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -563.372130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.372130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068281 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.005 local terms energy: -148.005424 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.696 (S_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: 364 Temperature: 1.300000 Total energy: -550.308386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982516 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.241 local terms energy: -154.752257 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.246 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -503.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.238574 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -140.676 Base-Backbone interact. energy: 0.588 local terms energy: -122.711053 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.665 (S_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: 365 Temperature: 0.900000 Total energy: -615.262437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.262437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531127 (E_RNA) where: Base-Base interactions energy: -459.380 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.015 local terms energy: -157.388139 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -619.558624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.558624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.879070 (E_RNA) where: Base-Base interactions energy: -454.497 where: short stacking energy: -175.710 Base-Backbone interact. energy: -0.000 local terms energy: -165.382040 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.504 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -613.653547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.653547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.939050 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.001 local terms energy: -172.643108 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -580.761427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945121 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.002 local terms energy: -150.504843 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -585.773074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906842 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.004 local terms energy: -147.373328 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.834233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500891 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.003 local terms energy: -146.727270 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.273 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.273961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562015 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.044 local terms energy: -147.255435 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -557.281154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380897 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.004 local terms energy: -133.563289 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.791 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: 365 Temperature: 1.300000 Total energy: -569.795579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.795579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017334 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.002 local terms energy: -148.001751 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.505 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: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -520.210101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797671 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.448 local terms energy: -128.699677 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.620294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.900741 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -170.837 Base-Backbone interact. energy: 0.539 local terms energy: -163.228001 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.731009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.731009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.815982 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -170.814 Base-Backbone interact. energy: 0.116 local terms energy: -169.918988 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.422 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -601.777281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813889 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.001 local terms energy: -156.679372 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -602.257510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.257510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597659 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.002 local terms energy: -163.232432 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.717 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -579.484878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540157 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.000 local terms energy: -143.744146 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -48.573 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: 366 Temperature: 1.150000 Total energy: -574.936559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304785 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.063 local terms energy: -150.397230 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.188 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -560.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492105 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.001 local terms energy: -151.164852 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -567.510141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844869 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.003 local terms energy: -145.600032 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.122 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: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -560.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245645 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.295 local terms energy: -145.959976 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -508.681222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069498 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -148.352 Base-Backbone interact. energy: 3.811 local terms energy: -137.000594 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -612.297974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.297974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556638 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.004 local terms energy: -165.253450 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.650635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748550 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.002 local terms energy: -156.705132 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -600.139640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509236 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.007 local terms energy: -154.537804 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -610.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.951104 (E_RNA) where: Base-Base interactions energy: -447.633 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.123 local terms energy: -163.194441 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.860 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -584.696366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106780 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.286 local terms energy: -149.797561 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -581.010088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.289013 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.002 local terms energy: -149.098125 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -48.911 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -580.349353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897156 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.244 local terms energy: -158.219418 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -566.346515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.616269 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.000 local terms energy: -144.900357 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.342 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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -568.209654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513468 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.002 local terms energy: -140.503190 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -45.703 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -521.755914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.106319 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -139.719 Base-Backbone interact. energy: 0.514 local terms energy: -137.888344 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -612.430139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663176 (E_RNA) where: Base-Base interactions energy: -450.903 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.069641 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.155286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529607 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.006 local terms energy: -163.957441 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -602.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078024 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.001 local terms energy: -165.191096 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -595.475407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608738 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.009 local terms energy: -163.217747 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -52.140 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -588.272441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652556 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -154.926780 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -583.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.520755 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.318 local terms energy: -151.172615 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -580.757167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506037 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.003 local terms energy: -148.727512 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -572.244950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.994647 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.002 local terms energy: -153.679634 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.750 (S_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: -564.502610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101731 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.049 local terms energy: -153.544487 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -516.798239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912180 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -138.747 Base-Backbone interact. energy: 3.570 local terms energy: -133.685244 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -612.655232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.311181 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -174.507 Base-Backbone interact. energy: -0.577 local terms energy: -159.460651 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -612.292177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506380 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.001 local terms energy: -169.195736 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -607.740995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.978767 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.592 local terms energy: -164.707834 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.479 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -594.508795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930624 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.345596 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.055 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -590.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191092 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -151.578493 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -578.904088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735779 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.294 local terms energy: -151.514475 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -566.031574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515594 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.005 local terms energy: -134.920917 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -559.185471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462613 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -168.351 Base-Backbone interact. energy: 0.222 local terms energy: -139.332236 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -47.252 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -561.389716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732898 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.005 local terms energy: -143.880635 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.923 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -509.270732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.270732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.939043 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.419 local terms energy: -135.791999 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 1.668 (S_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: 370 Temperature: 0.900000 Total energy: -613.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262731 (E_RNA) where: Base-Base interactions energy: -449.805 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.001 local terms energy: -165.384265 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -614.020493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297995 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.001 local terms energy: -159.521871 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -603.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.740462 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.001 local terms energy: -155.116819 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -603.840563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125025 (E_RNA) where: Base-Base interactions energy: -448.480 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.172 local terms energy: -155.472783 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.508 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.110884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008573 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.006 local terms energy: -146.160677 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.898 (S_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: 370 Temperature: 1.150000 Total energy: -596.182733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615465 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.001 local terms energy: -157.497217 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -575.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842624 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.000 local terms energy: -159.584736 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.560 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -567.749277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350682 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.006 local terms energy: -145.299494 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -46.121 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -563.418301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042234 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.359 local terms energy: -150.725576 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -502.226893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.226893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684174 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -137.447 Base-Backbone interact. energy: -1.510 local terms energy: -127.070795 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.331738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465728 (E_RNA) where: Base-Base interactions energy: -449.718 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.354 local terms energy: -159.393857 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.907 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: 371 Temperature: 0.950000 Total energy: -608.551770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.551770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872952 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.122 local terms energy: -162.285401 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.133 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -610.965305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.965305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131682 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.204 local terms energy: -166.692380 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -599.641018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941596 (E_RNA) where: Base-Base interactions energy: -447.566 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.010 local terms energy: -152.366067 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -595.881676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164765 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.163 local terms energy: -159.649108 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.580 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: 371 Temperature: 1.150000 Total energy: -581.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367934 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -167.178 Base-Backbone interact. energy: 0.332 local terms energy: -146.828703 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.813 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -576.470554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943322 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.002 local terms energy: -142.758967 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -51.944 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -569.685835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756434 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.007 local terms energy: -137.652955 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -569.585527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068212 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.002 local terms energy: -147.424433 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.301 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -497.576203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.576203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.825103 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.424 local terms energy: -114.940105 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -623.168253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.168253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.374058 (E_RNA) where: Base-Base interactions energy: -453.476 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.211 local terms energy: -169.686522 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.274073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651720 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.001 local terms energy: -163.174315 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.829609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886470 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -153.041186 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -598.155760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305419 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.239 local terms energy: -158.989955 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -52.188 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: 372 Temperature: 1.100000 Total energy: -591.777220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888787 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.000 local terms energy: -146.685798 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.069 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -587.959455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143812 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.004 local terms energy: -147.289347 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -570.339917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478036 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -146.043864 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -567.707305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378764 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.911 local terms energy: -150.233540 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -548.050042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542847 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.003 local terms energy: -143.928421 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 1.493 (S_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: 372 Temperature: 1.350000 Total energy: -494.403701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.403701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940348 (E_RNA) where: Base-Base interactions energy: -372.735 where: short stacking energy: -134.673 Base-Backbone interact. energy: 0.804 local terms energy: -123.009693 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -609.356333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584130 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -165.610087 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.001 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -610.306523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932093 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.168 local terms energy: -167.312458 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.626 (S_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: 373 Temperature: 1.000000 Total energy: -599.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888092 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.020 local terms energy: -164.429848 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -592.262941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729403 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -151.616334 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -604.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889355 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.001 local terms energy: -163.523063 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -602.815415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957395 (E_RNA) where: Base-Base interactions energy: -448.128 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.279 local terms energy: -156.490432 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -581.037238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300714 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.001 local terms energy: -140.680576 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.148 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -555.727593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.727593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967083 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.127 local terms energy: -129.864866 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -556.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247508 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.012 local terms energy: -142.247013 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -477.876984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.845894 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -133.969 Base-Backbone interact. energy: 0.239 local terms energy: -124.262430 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -613.444324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.444324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.804129 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.007 local terms energy: -163.923140 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.656 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -610.985891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285594 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.001 local terms energy: -167.678811 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.983 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -606.327840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483567 (E_RNA) where: Base-Base interactions energy: -451.159 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.001 local terms energy: -155.323228 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -594.806752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.806752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942781 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.005 local terms energy: -155.140827 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -598.055947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205318 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.001 local terms energy: -161.190047 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -586.608604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824808 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.125 local terms energy: -154.044609 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -573.441913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513350 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.000 local terms energy: -145.056479 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.436 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: 374 Temperature: 1.250000 Total energy: -570.664300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971120 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.004 local terms energy: -135.587780 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -566.044978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333321 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.003 local terms energy: -146.304989 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -48.653 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -493.130295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.130295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.780467 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -136.087 Base-Backbone interact. energy: 4.258 local terms energy: -136.625269 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 5.650 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -617.095412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.095412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.451407 (E_RNA) where: Base-Base interactions energy: -454.927 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.699 local terms energy: -161.825884 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -611.291487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.291487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.689145 (E_RNA) where: Base-Base interactions energy: -453.196 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.000 local terms energy: -158.492714 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.030 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -600.151380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425079 (E_RNA) where: Base-Base interactions energy: -445.093 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.156 local terms energy: -155.175416 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.717 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -594.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650682 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.042 local terms energy: -164.226947 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -578.461268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121764 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.006 local terms energy: -155.632852 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -568.648142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984671 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.027 local terms energy: -148.878810 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.867 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: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -573.424627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880851 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.003 local terms energy: -141.134489 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -570.710008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914266 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.041 local terms energy: -160.739407 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.217 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -559.957234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193714 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.205 local terms energy: -140.680448 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -509.635366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.635366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.251159 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -135.988 Base-Backbone interact. energy: 1.207 local terms energy: -127.195837 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -36.740 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.114381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.114381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380261 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.187 local terms energy: -160.828924 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -611.701653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985969 (E_RNA) where: Base-Base interactions energy: -455.034 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.212 local terms energy: -156.740142 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -601.076385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481953 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.001 local terms energy: -153.348330 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -594.276077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569291 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.211 local terms energy: -160.325781 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.711562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882532 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -154.494178 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.462 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -582.227526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824359 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.023 local terms energy: -151.171091 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -586.317321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926977 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.197 local terms energy: -154.983236 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -571.073255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468193 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.006 local terms energy: -135.733464 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -510.317548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097370 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.972 local terms energy: -126.942160 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -547.820413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134905 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.042 local terms energy: -142.698457 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.633162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.633162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824980 (E_RNA) where: Base-Base interactions energy: -445.427 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.002 local terms energy: -168.395165 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -614.218859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.218859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.259073 (E_RNA) where: Base-Base interactions energy: -451.972 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.001 local terms energy: -162.286433 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -598.672238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829363 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -152.277174 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.755 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -598.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807442 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.158 local terms energy: -154.905930 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.884 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -574.337472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818279 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.001 local terms energy: -146.174603 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -583.977811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425283 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.002 local terms energy: -144.965224 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -580.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323647 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.242 local terms energy: -159.974545 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.940 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -558.925340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108966 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.290 local terms energy: -155.046249 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -526.474023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.474023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.195001 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -153.326 Base-Backbone interact. energy: 2.886 local terms energy: -128.003318 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -537.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.039549 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -158.468 Base-Backbone interact. energy: 1.987 local terms energy: -124.255676 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -616.338014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.424729 (E_RNA) where: Base-Base interactions energy: -451.109 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.000 local terms energy: -165.314985 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -622.901444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.901444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.050598 (E_RNA) where: Base-Base interactions energy: -452.291 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.001 local terms energy: -170.757922 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.279 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -602.143093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.143093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536497 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.002 local terms energy: -161.031637 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.267847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420954 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.002 local terms energy: -152.101697 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.365 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -594.029507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.029507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410398 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.282 local terms energy: -156.014744 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -579.516913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912025 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.000 local terms energy: -148.738068 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -575.759622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786631 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.005 local terms energy: -131.283432 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -571.066784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774712 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -161.787 Base-Backbone interact. energy: -1.151 local terms energy: -156.576554 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -560.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121356 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.002 local terms energy: -143.185218 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -494.424832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.424832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.907348 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -141.242 Base-Backbone interact. energy: 0.351 local terms energy: -117.740228 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -614.289428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.289428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.571348 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -172.343 Base-Backbone interact. energy: 0.317 local terms energy: -163.866813 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.555 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -609.578798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135445 (E_RNA) where: Base-Base interactions energy: -445.738 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.004 local terms energy: -164.392902 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -604.247843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438952 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.002 local terms energy: -164.272265 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -610.370175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.370175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.527050 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.000 local terms energy: -169.714907 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854140 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.124 local terms energy: -154.900702 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -589.567146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.567146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790321 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.009 local terms energy: -148.441188 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -582.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285795 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.001 local terms energy: -153.345842 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -51.165 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -566.420243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.036374 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.002 local terms energy: -143.531053 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -50.089 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -568.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885006 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -151.310775 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.808 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -500.225986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.225986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816373 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -143.295 Base-Backbone interact. energy: 1.954 local terms energy: -114.938966 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -37.935 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -612.578058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.578058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.596617 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.084 local terms energy: -163.721185 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.998297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.130255 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -162.304548 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -612.320265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.484577 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -175.167 Base-Backbone interact. energy: -0.241 local terms energy: -167.975914 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -595.869253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958604 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.000 local terms energy: -151.613558 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -590.246008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461289 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.006 local terms energy: -147.881374 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.027472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583982 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.001 local terms energy: -146.557961 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -573.679734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083010 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.005 local terms energy: -137.649859 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -47.137 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -564.915217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168291 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.315 local terms energy: -141.311455 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -552.525143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208835 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.009 local terms energy: -143.732349 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.551 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -495.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.165105 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -138.645 Base-Backbone interact. energy: -1.036 local terms energy: -117.411430 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -614.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318677 (E_RNA) where: Base-Base interactions energy: -453.440 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.000 local terms energy: -160.878732 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.110 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -615.830259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.830259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.850101 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.000 local terms energy: -170.874954 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.943621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192756 (E_RNA) where: Base-Base interactions energy: -451.090 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.001 local terms energy: -148.101569 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -596.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.702231 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -158.470671 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -605.574181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795113 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.000 local terms energy: -167.012953 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.070880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565421 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.004 local terms energy: -143.402118 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -571.973799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525691 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.002 local terms energy: -144.830743 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -575.695524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920662 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.002 local terms energy: -148.050846 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -563.233397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466959 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.013 local terms energy: -133.549357 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -498.816391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.816391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.470571 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -138.117 Base-Backbone interact. energy: 3.376 local terms energy: -133.091326 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.654 (S_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: 382 Temperature: 0.900000 Total energy: -617.089850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.089850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.544229 (E_RNA) where: Base-Base interactions energy: -449.401 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.001 local terms energy: -169.569842 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -611.273702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418810 (E_RNA) where: Base-Base interactions energy: -448.829 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.576 local terms energy: -162.013351 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -606.726558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.898936 (E_RNA) where: Base-Base interactions energy: -445.169 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.728105 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.306 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -588.493538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547074 (E_RNA) where: Base-Base interactions energy: -452.940 where: short stacking energy: -172.307 Base-Backbone interact. energy: 0.046 local terms energy: -135.653098 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -44.083 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.517935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287986 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.072 local terms energy: -150.022160 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.477 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -583.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451608 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -152.930141 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -581.689983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827571 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.948726 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -571.781020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136352 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.006 local terms energy: -148.542961 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.231 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -502.368463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335930 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -139.464 Base-Backbone interact. energy: 0.096 local terms energy: -117.543959 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.967 (S_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: 382 Temperature: 1.350000 Total energy: -550.600661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.224656 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.001 local terms energy: -142.032571 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -617.113231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.113231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.378094 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.000 local terms energy: -171.518474 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.666029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.666029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926630 (E_RNA) where: Base-Base interactions energy: -450.350 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.002 local terms energy: -153.574429 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.017 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -609.087643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.087643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181825 (E_RNA) where: Base-Base interactions energy: -453.479 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.000 local terms energy: -155.702896 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.011 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -595.246246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642447 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.282 local terms energy: -152.984693 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.696 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -583.205503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297621 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.002 local terms energy: -147.394974 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -51.059 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: 383 Temperature: 1.150000 Total energy: -572.739244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.739244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286644 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.002 local terms energy: -146.611780 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -578.711343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027135 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.003 local terms energy: -145.708514 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.961 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -566.531341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091721 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.000 local terms energy: -147.010364 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -514.192944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.796298 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.054 local terms energy: -122.153799 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 3.603 (S_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: 383 Temperature: 1.350000 Total energy: -549.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079538 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.047 local terms energy: -138.161085 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -619.306673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.306673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.403155 (E_RNA) where: Base-Base interactions energy: -457.332 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.006 local terms energy: -162.065183 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -51.506 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -606.599435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.922534 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -165.851518 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -613.861966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.861966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.875957 (E_RNA) where: Base-Base interactions energy: -452.810 where: short stacking energy: -177.594 Base-Backbone interact. energy: -0.000 local terms energy: -161.371036 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -599.390117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.390117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833982 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.995070 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -596.165968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463773 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.003 local terms energy: -167.619348 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.170 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -580.384434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462497 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.002 local terms energy: -142.213423 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -46.448 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -574.484283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665325 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.145 local terms energy: -145.480267 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -575.878010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310668 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.004 local terms energy: -152.004809 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -568.641769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235906 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.046 local terms energy: -139.204655 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -494.830693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.586291 (E_RNA) where: Base-Base interactions energy: -372.533 where: short stacking energy: -137.791 Base-Backbone interact. energy: -1.353 local terms energy: -123.700436 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -619.465231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.465231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.831702 (E_RNA) where: Base-Base interactions energy: -454.362 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.044 local terms energy: -165.425370 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -612.155774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.510830 (E_RNA) where: Base-Base interactions energy: -453.325 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.003 local terms energy: -160.068879 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -608.588722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.659597 (E_RNA) where: Base-Base interactions energy: -448.736 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.289 local terms energy: -159.633934 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.802 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -599.704293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950924 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.000 local terms energy: -156.574987 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.486 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -587.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985800 (E_RNA) where: Base-Base interactions energy: -437.038 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.003 local terms energy: -150.944562 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.720 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.987600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066663 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.000 local terms energy: -160.044202 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -580.178300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600494 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.133 local terms energy: -145.971627 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -50.749 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -562.229097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822535 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.163 local terms energy: -145.498318 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -566.627789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.627789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398291 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -142.684033 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -488.726109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.420231 (E_RNA) where: Base-Base interactions energy: -376.592 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.338 local terms energy: -116.489535 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -622.729147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.729147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.055704 (E_RNA) where: Base-Base interactions energy: -450.498 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.002 local terms energy: -172.555760 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.651 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -614.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070863 (E_RNA) where: Base-Base interactions energy: -452.748 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.042 local terms energy: -162.281025 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.129 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -604.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770189 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.002 local terms energy: -163.771265 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.658003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779961 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.291 local terms energy: -150.743105 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -583.470510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639712 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.239 local terms energy: -152.941427 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -594.467272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952012 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.000 local terms energy: -162.461043 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -570.242674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599626 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.131 local terms energy: -149.707129 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -567.852307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217557 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.197 local terms energy: -148.948206 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -50.925 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: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -567.892970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387988 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.003 local terms energy: -147.699312 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -494.825661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789408 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -141.124 Base-Backbone interact. energy: 0.685 local terms energy: -124.376382 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 4.964 (S_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: 387 Temperature: 0.900000 Total energy: -625.851693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.851693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.052609 (E_RNA) where: Base-Base interactions energy: -458.167 where: short stacking energy: -178.122 Base-Backbone interact. energy: -0.000 local terms energy: -167.885419 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.021 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: 387 Temperature: 0.950000 Total energy: -605.940540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.940540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047891 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -158.060831 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.552858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863933 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.290 local terms energy: -161.592185 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.814 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -587.322836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587119 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.003 local terms energy: -158.544708 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.079016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340046 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.010 local terms energy: -149.038321 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -575.177344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376407 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.127 local terms energy: -142.420741 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -570.517756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717899 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.170 local terms energy: -139.437479 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -46.580 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -575.328922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609813 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.003 local terms energy: -141.338574 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.622 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -562.573079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300049 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.001 local terms energy: -149.130933 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -495.214141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.214141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.586042 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.104 local terms energy: -129.281462 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -621.055058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.055058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.219145 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.041 local terms energy: -173.097154 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -608.132503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351545 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.004 local terms energy: -165.398314 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -49.443 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -602.376541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508529 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.128 local terms energy: -164.712835 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -583.728740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887766 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.290 local terms energy: -146.806486 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734678 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.124 local terms energy: -156.926518 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -570.815334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999150 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -166.360 Base-Backbone interact. energy: 1.575 local terms energy: -148.691065 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -573.876574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094507 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.001 local terms energy: -140.268618 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.239 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: 388 Temperature: 1.250000 Total energy: -561.595290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149910 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -159.451 Base-Backbone interact. energy: 4.087 local terms energy: -146.490813 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -45.520 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -565.261259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431874 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.002 local terms energy: -145.981616 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -484.345752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.078427 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.065 local terms energy: -104.475698 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -620.485416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.654364 (E_RNA) where: Base-Base interactions energy: -452.809 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.042 local terms energy: -167.802999 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.361038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918951 (E_RNA) where: Base-Base interactions energy: -447.152 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.002 local terms energy: -158.764809 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -604.602679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.602679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798298 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.004 local terms energy: -162.918242 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -591.566318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990011 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.122 local terms energy: -165.671062 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -592.325528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382139 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.001 local terms energy: -154.777192 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -559.932794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476301 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.010 local terms energy: -136.860304 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.507796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839340 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.129 local terms energy: -151.243618 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.152 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -575.843662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323995 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.003 local terms energy: -156.164135 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.749 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -572.621519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891018 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.126 local terms energy: -151.756613 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -50.186 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -484.601052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.601052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730999 (E_RNA) where: Base-Base interactions energy: -362.482 where: short stacking energy: -137.878 Base-Backbone interact. energy: 1.660 local terms energy: -126.908719 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -615.960830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.960830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.157911 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.007 local terms energy: -174.831735 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -610.146941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223185 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.298203 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -602.376771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624197 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.042 local terms energy: -156.286862 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -599.369794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784064 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.001 local terms energy: -165.082542 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -570.740629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084115 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.017 local terms energy: -146.145290 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -585.390281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869133 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -148.980267 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -582.311509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226621 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.041 local terms energy: -147.038123 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -562.318382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111021 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.007 local terms energy: -138.698740 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -563.633235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988819 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.003 local terms energy: -148.681941 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -470.852746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.852746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.426717 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -133.293 Base-Backbone interact. energy: 0.882 local terms energy: -120.104968 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -620.638814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.638814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724376 (E_RNA) where: Base-Base interactions energy: -457.118 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.001 local terms energy: -163.605436 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.375 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: 391 Temperature: 0.950000 Total energy: -611.704619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931232 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.245 local terms energy: -168.230822 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.398 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -606.576542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671588 (E_RNA) where: Base-Base interactions energy: -449.558 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.000 local terms energy: -158.617593 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -597.870033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.870033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283399 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.001 local terms energy: -155.134378 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -575.290627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534660 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.044 local terms energy: -147.000115 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -585.733733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878458 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.009 local terms energy: -160.168889 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -579.953186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344835 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.000 local terms energy: -154.342437 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -573.122506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300595 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.042 local terms energy: -143.550284 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -573.738054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432542 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.005 local terms energy: -138.515134 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -478.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973554 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -149.032 Base-Backbone interact. energy: 0.204 local terms energy: -119.798804 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 6.532 (S_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: 392 Temperature: 0.900000 Total energy: -617.157863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.157863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.543050 (E_RNA) where: Base-Base interactions energy: -453.149 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.000 local terms energy: -164.394281 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.781 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -609.944687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.088094 (E_RNA) where: Base-Base interactions energy: -451.278 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.285 local terms energy: -159.292005 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -597.827524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.827524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985233 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.001 local terms energy: -152.826889 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -604.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684568 (E_RNA) where: Base-Base interactions energy: -446.092 where: short stacking energy: -170.362 Base-Backbone interact. energy: 0.535 local terms energy: -159.127367 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.002 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: 392 Temperature: 1.100000 Total energy: -589.891982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.891982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137814 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.747 local terms energy: -157.902337 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.097158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.097158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.751888 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.003 local terms energy: -148.922599 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -581.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038880 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.000 local terms energy: -146.235015 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.843 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: 392 Temperature: 1.250000 Total energy: -560.629705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962588 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.005 local terms energy: -147.893133 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -571.093492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706265 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.011 local terms energy: -149.193832 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -455.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.462821 (E_RNA) where: Base-Base interactions energy: -339.149 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.135 local terms energy: -119.178399 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -621.937565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.937565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.489700 (E_RNA) where: Base-Base interactions energy: -454.672 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.001 local terms energy: -167.816693 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -614.843989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.843989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.997300 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.000 local terms energy: -165.930518 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -605.207939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546192 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.005 local terms energy: -158.403203 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.147 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -595.471690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869904 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.033 local terms energy: -162.177494 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -597.211925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671731 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.754496 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.690 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -587.223834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661472 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.037 local terms energy: -151.849851 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -567.097827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513868 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.002 local terms energy: -142.710741 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -549.200225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930014 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.265 local terms energy: -137.245852 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -557.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098472 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.046 local terms energy: -144.353292 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.263 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -473.899794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.899794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007257 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -121.713 Base-Backbone interact. energy: 1.630 local terms energy: -119.795618 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.644327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.644327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750820 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.001 local terms energy: -159.627580 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -613.523826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664391 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.001 local terms energy: -164.727362 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.004246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282605 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.010905 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -47.529 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -598.002784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721073 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.003 local terms energy: -165.004385 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -592.975550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158049 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.417 local terms energy: -156.113900 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -592.774275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949215 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.002 local terms energy: -150.065868 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -574.525476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.800060 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.002 local terms energy: -157.150036 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -556.212695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295985 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.003 local terms energy: -132.196896 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -553.910844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596244 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.614 local terms energy: -136.705991 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -473.276674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.276674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.343806 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -138.823 Base-Backbone interact. energy: 1.580 local terms energy: -115.187169 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 5.067 (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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.275230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.275230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412444 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.240 local terms energy: -158.776197 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -615.370389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.370389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471354 (E_RNA) where: Base-Base interactions energy: -454.432 where: short stacking energy: -176.323 Base-Backbone interact. energy: -0.000 local terms energy: -161.038871 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -52.798 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: 395 Temperature: 1.000000 Total energy: -599.476229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752445 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.001 local terms energy: -159.836585 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -598.588562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885683 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.280 local terms energy: -160.540709 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.210 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -608.517027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714066 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.002 local terms energy: -160.709735 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.052 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -570.641269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111773 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.001 local terms energy: -150.317609 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -571.209100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.209100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334090 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.000 local terms energy: -145.244331 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.227 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -584.677022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992315 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.005 local terms energy: -152.308201 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -558.191260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030692 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.002 local terms energy: -145.645257 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -454.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.150780 (E_RNA) where: Base-Base interactions energy: -352.636 where: short stacking energy: -129.860 Base-Backbone interact. energy: 2.413 local terms energy: -110.927817 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -615.944086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.944086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114322 (E_RNA) where: Base-Base interactions energy: -451.049 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.064612 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.367 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: 396 Temperature: 0.950000 Total energy: -616.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.545506 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.003 local terms energy: -172.801995 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -601.075922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160085 (E_RNA) where: Base-Base interactions energy: -447.490 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.669351 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.043 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -598.136405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.478114 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.003 local terms energy: -162.126706 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.720 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -591.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762386 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.157 local terms energy: -163.431531 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.081 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -595.602660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966680 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.587 local terms energy: -162.162323 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -572.832579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358088 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.086 local terms energy: -149.457562 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -583.631411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125114 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -148.398183 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -561.428526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780732 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.733 local terms energy: -148.721130 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -483.242339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834566 (E_RNA) where: Base-Base interactions energy: -369.310 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.880 local terms energy: -117.643906 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -620.725321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.725321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.044107 (E_RNA) where: Base-Base interactions energy: -453.259 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.363 local terms energy: -167.422191 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -603.099921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.099921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390214 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.000 local terms energy: -163.485092 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -601.141879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.214001 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.013 local terms energy: -158.634563 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.908852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099321 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.587 local terms energy: -158.872273 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.275 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -598.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059869 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.291 local terms energy: -163.157749 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -589.106894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514756 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.002 local terms energy: -155.522554 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -583.766319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871302 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.010 local terms energy: -145.509487 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -568.857918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344669 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.003 local terms energy: -137.791828 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -569.276518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495194 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -143.447634 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -472.239620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618643 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -133.074 Base-Backbone interact. energy: -0.140 local terms energy: -119.729714 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -622.621537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.621537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.022704 (E_RNA) where: Base-Base interactions energy: -463.468 where: short stacking energy: -177.595 Base-Backbone interact. energy: -0.001 local terms energy: -159.553750 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.151 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: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -613.208939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489270 (E_RNA) where: Base-Base interactions energy: -449.940 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.000 local terms energy: -163.549392 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -601.825645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957160 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.016 local terms energy: -166.917198 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.426317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781722 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.157 local terms energy: -155.528212 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -587.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085176 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.240 local terms energy: -157.521772 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -581.565368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723370 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.044 local terms energy: -155.316080 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.459 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -580.455282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598583 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.241 local terms energy: -153.416785 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -569.719718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957828 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.165 local terms energy: -148.853066 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -558.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006770 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.588 local terms energy: -139.016436 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -49.127 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -496.804101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.789801 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -132.793 Base-Backbone interact. energy: 0.100 local terms energy: -121.421018 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.314405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.314405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672437 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.172 local terms energy: -166.347130 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.703 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -612.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.607332 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.002 local terms energy: -163.711344 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -611.523249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.523249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.864322 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.000 local terms energy: -164.916014 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.827 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -594.380532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743666 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.004 local terms energy: -155.851750 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.216 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -599.235528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365963 (E_RNA) where: Base-Base interactions energy: -448.363 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.000 local terms energy: -151.002468 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.990 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -582.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450959 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.000 local terms energy: -157.808168 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -571.658003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877207 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.288 local terms energy: -153.967483 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.463 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.132725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.132725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087351 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.001 local terms energy: -146.598340 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.955 (S_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: 399 Temperature: 1.300000 Total energy: -571.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772201 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.004 local terms energy: -147.388032 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -474.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.129589 (E_RNA) where: Base-Base interactions energy: -364.169 where: short stacking energy: -132.120 Base-Backbone interact. energy: 2.148 local terms energy: -118.109349 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 5.212 (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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -614.867020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.867020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.009532 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.002 local terms energy: -162.639311 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.031 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.781989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.781989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131889 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.003 local terms energy: -164.162934 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -592.521357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860159 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.002 local terms energy: -150.719143 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -599.111281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171240 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.000 local terms energy: -153.046351 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.670903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999925 (E_RNA) where: Base-Base interactions energy: -436.980 where: short stacking energy: -169.486 Base-Backbone interact. energy: 0.133 local terms energy: -145.746051 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -575.998661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224348 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.122 local terms energy: -148.055755 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -578.425532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630960 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.003 local terms energy: -154.265022 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -567.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.993108 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.001 local terms energy: -145.110095 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.163 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: 400 Temperature: 1.300000 Total energy: -556.388799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641115 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.001 local terms energy: -152.423379 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -479.663325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.663325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.285267 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -132.960 Base-Backbone interact. energy: 0.545 local terms energy: -109.801627 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 5.622 (S_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: 401 Temperature: 0.900000 Total energy: -618.240791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.240791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.367866 (E_RNA) where: Base-Base interactions energy: -449.965 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.011 local terms energy: -168.595848 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.356444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726463 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.004 local terms energy: -156.206953 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.113 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -610.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185708 (E_RNA) where: Base-Base interactions energy: -451.182 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.004 local terms energy: -159.999394 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.769 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -589.424601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599360 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.202 local terms energy: -147.438881 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -48.235 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -598.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556899 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.008 local terms energy: -162.214579 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -51.448 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -577.804855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347443 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.003 local terms energy: -145.871401 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -46.187 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -580.053151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.053151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347814 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -161.483 Base-Backbone interact. energy: 0.119 local terms energy: -159.869362 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.451 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -566.767570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918083 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.001 local terms energy: -147.547916 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -556.278988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900820 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.005 local terms energy: -144.094343 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -485.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243975 (E_RNA) where: Base-Base interactions energy: -369.992 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.125 local terms energy: -119.126670 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -614.871321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.871321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.933391 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.281 local terms energy: -160.520255 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -621.441634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.441634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.640755 (E_RNA) where: Base-Base interactions energy: -456.558 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.001 local terms energy: -165.081991 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -604.549190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665092 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.004 local terms energy: -159.339114 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -603.721813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943945 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.002 local terms energy: -160.503471 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.156664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.156664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156664 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.001 local terms energy: -147.466287 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -49.622 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -599.269447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520610 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.000 local terms energy: -153.947150 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.840 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -580.418243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832517 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -164.539 Base-Backbone interact. energy: 1.023 local terms energy: -155.265506 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -554.376097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059764 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.329 local terms energy: -137.072396 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -566.138117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300383 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.003 local terms energy: -142.992936 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.567 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -488.254728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.254728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962584 (E_RNA) where: Base-Base interactions energy: -369.641 where: short stacking energy: -137.437 Base-Backbone interact. energy: 0.302 local terms energy: -122.623413 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -620.772764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.772764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.848332 (E_RNA) where: Base-Base interactions energy: -454.290 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.005 local terms energy: -167.353057 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -609.323788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.399731 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -171.118 Base-Backbone interact. energy: 0.483 local terms energy: -164.886899 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -603.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505319 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.003 local terms energy: -158.119665 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -603.838396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043049 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.004 local terms energy: -162.557453 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -587.645684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724528 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.067 local terms energy: -146.488022 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -593.985104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.985104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282267 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.001 local terms energy: -161.045975 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -580.344536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.941026 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.001 local terms energy: -156.187768 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -552.179593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.179593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770478 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.125 local terms energy: -138.189338 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -564.230958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952306 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.010 local terms energy: -136.145354 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -489.131511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.957610 (E_RNA) where: Base-Base interactions energy: -360.724 where: short stacking energy: -136.874 Base-Backbone interact. energy: 3.652 local terms energy: -133.886220 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 1.826 (S_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: 404 Temperature: 0.900000 Total energy: -613.931921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.931921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.079165 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.001 local terms energy: -168.721598 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -49.914 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -621.462660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.462660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.635500 (E_RNA) where: Base-Base interactions energy: -457.036 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.001 local terms energy: -167.484842 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -612.442709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.442709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931612 (E_RNA) where: Base-Base interactions energy: -447.240 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.005 local terms energy: -165.687137 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -600.022650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.022650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337250 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -166.862 Base-Backbone interact. energy: 0.437 local terms energy: -161.777216 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -47.883 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -598.283383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570185 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.002 local terms energy: -153.945956 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.616 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -580.474404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708147 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -153.751353 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -582.187758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508181 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.003 local terms energy: -150.726910 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -570.970228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428264 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.007 local terms energy: -155.307560 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.647 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -566.880289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333268 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.002 local terms energy: -140.504583 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -50.709 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -507.421255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910972 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -142.727 Base-Backbone interact. energy: 1.624 local terms energy: -123.866628 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 3.490 (S_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: 405 Temperature: 0.900000 Total energy: -619.472567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.472567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.573526 (E_RNA) where: Base-Base interactions energy: -459.111 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.002 local terms energy: -160.460840 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -613.367144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554192 (E_RNA) where: Base-Base interactions energy: -458.261 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.000 local terms energy: -155.293091 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -602.802329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331780 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.280 local terms energy: -166.760666 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -615.650528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.891160 (E_RNA) where: Base-Base interactions energy: -447.463 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.001 local terms energy: -168.426840 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.762 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -588.424970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562831 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -166.647 Base-Backbone interact. energy: 0.906 local terms energy: -148.128728 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -588.972246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548607 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -158.107378 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -48.621 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -586.137010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248129 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.011 local terms energy: -156.390210 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.503 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -572.188998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657776 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.000 local terms energy: -154.548605 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.098 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -561.018699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258368 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.004 local terms energy: -148.544312 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -498.105553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879613 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -138.757 Base-Backbone interact. energy: 3.153 local terms energy: -130.737705 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 5.774 (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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -613.670934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.670934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248764 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -169.899516 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -620.693654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.693654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.058070 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.000 local terms energy: -166.456853 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.705 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: 406 Temperature: 1.000000 Total energy: -606.969411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427055 (E_RNA) where: Base-Base interactions energy: -445.648 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.000 local terms energy: -161.779092 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.940 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -596.377754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672495 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.240 local terms energy: -161.177615 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -603.843928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967368 (E_RNA) where: Base-Base interactions energy: -444.165 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.000 local terms energy: -159.802099 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -588.504449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754806 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.005 local terms energy: -147.188040 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -585.117730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418229 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.124 local terms energy: -147.510949 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -555.587133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073884 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -155.041 Base-Backbone interact. energy: 1.366 local terms energy: -141.246692 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -558.283216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.283216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768266 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.004 local terms energy: -150.488588 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -507.764711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.284906 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -148.139 Base-Backbone interact. energy: 2.503 local terms energy: -127.574566 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.046211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.046211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.110928 (E_RNA) where: Base-Base interactions energy: -447.613 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.001 local terms energy: -167.496689 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.964 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -610.673533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716606 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.239 local terms energy: -163.627737 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.020 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -608.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339658 (E_RNA) where: Base-Base interactions energy: -456.206 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.001 local terms energy: -152.132737 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -600.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869908 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.005 local terms energy: -172.557533 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.393 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -592.552170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288444 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.016 local terms energy: -164.242165 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -592.805243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.805243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936940 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.002 local terms energy: -162.657240 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -579.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990051 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -166.271 Base-Backbone interact. energy: 1.434 local terms energy: -146.268718 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -589.308304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643091 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -178.304 Base-Backbone interact. energy: -0.005 local terms energy: -147.113529 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.171 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -562.335268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644622 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -163.662 Base-Backbone interact. energy: 0.079 local terms energy: -146.535237 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.030 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -500.263937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.965494 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -135.457 Base-Backbone interact. energy: 3.765 local terms energy: -127.539865 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.702 (S_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: 408 Temperature: 0.900000 Total energy: -625.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.847416 (E_RNA) where: Base-Base interactions energy: -455.353 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.609 local terms energy: -170.722401 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -611.585929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.585929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741008 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -169.989416 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.355935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.677897 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.009 local terms energy: -157.063957 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.570 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -601.416927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694687 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.164 local terms energy: -158.087696 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -52.318 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -596.113179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254117 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.000 local terms energy: -157.359168 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -586.268033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448972 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.157 local terms energy: -154.945266 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -582.721430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409381 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.005 local terms energy: -148.395469 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -581.185028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.432563 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.183 local terms energy: -153.037726 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -561.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373484 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.001 local terms energy: -135.636610 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -493.499984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.499984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.613701 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -140.678 Base-Backbone interact. energy: 2.280 local terms energy: -127.769419 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -616.115496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.115496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.361800 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.001 local terms energy: -174.182236 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -607.451617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.664192 (E_RNA) where: Base-Base interactions energy: -443.213 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -164.450891 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -46.712 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -608.894590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982285 (E_RNA) where: Base-Base interactions energy: -449.219 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.000 local terms energy: -159.763610 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.091 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -590.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927303 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.733103 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -594.476660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796273 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.007 local terms energy: -159.303902 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.119 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -583.767757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938129 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.003 local terms energy: -145.787105 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -571.782034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309256 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.004 local terms energy: -149.833057 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -563.581450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779929 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -144.928867 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -565.742087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902187 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.008 local terms energy: -148.152249 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -486.455689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.455689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893320 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -136.463 Base-Backbone interact. energy: 3.052 local terms energy: -118.692095 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -34.169 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -614.156016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.156016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.530272 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.009 local terms energy: -173.580462 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.089 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237026 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -174.384 Base-Backbone interact. energy: -0.005 local terms energy: -161.925336 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -606.585562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628609 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.003 local terms energy: -159.773422 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -605.147942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631302 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.045403 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631970 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.004 local terms energy: -145.380176 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -577.236672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.717979 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.000 local terms energy: -147.859164 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -585.174546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.174546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504964 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.604 local terms energy: -151.183101 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.229 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -561.830801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.830801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945239 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -154.485 Base-Backbone interact. energy: 0.172 local terms energy: -143.486345 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -561.914047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274077 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.004 local terms energy: -147.181442 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -484.751666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.742345 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -134.939 Base-Backbone interact. energy: 3.031 local terms energy: -124.735160 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 2.991 (S_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: 411 Temperature: 0.900000 Total energy: -614.261601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548005 (E_RNA) where: Base-Base interactions energy: -447.827 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.001 local terms energy: -166.719989 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.127 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -610.243635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.243635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462180 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.001 local terms energy: -167.138325 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -606.223542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485562 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.002 local terms energy: -156.444023 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -597.069159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563529 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.005 local terms energy: -156.493547 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -586.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777614 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.001 local terms energy: -144.175425 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -592.429995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578757 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.050 local terms energy: -161.769529 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -578.230236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532435 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.001 local terms energy: -145.686227 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.987 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -565.752362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149365 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.021 local terms energy: -149.740332 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -555.008855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.386642 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.257 local terms energy: -133.661368 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.445 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -483.742706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.742706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.460048 (E_RNA) where: Base-Base interactions energy: -355.838 where: short stacking energy: -133.125 Base-Backbone interact. energy: -1.629 local terms energy: -129.992433 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.139336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.139336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.095010 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.001 local terms energy: -165.260457 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -611.527179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817076 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.149 local terms energy: -168.026697 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -610.462386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739194 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -170.885 Base-Backbone interact. energy: 0.874 local terms energy: -164.886842 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -601.263031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.649816 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.213 local terms energy: -161.275252 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -587.127105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311561 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.241 local terms energy: -152.105559 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -594.736927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128511 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.239 local terms energy: -161.187376 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -582.142364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.142364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299935 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.112 local terms energy: -157.758045 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -565.267836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795475 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.322 local terms energy: -142.746947 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -562.025740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843008 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.002 local terms energy: -150.335918 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -498.035598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.048619 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.111 local terms energy: -131.193712 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.239576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.394408 (E_RNA) where: Base-Base interactions energy: -446.342 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.000 local terms energy: -164.051980 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.418 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: 413 Temperature: 0.950000 Total energy: -610.765823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871801 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.000 local terms energy: -162.988580 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -607.964887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052436 (E_RNA) where: Base-Base interactions energy: -446.644 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.000 local terms energy: -161.408350 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.474 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -601.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644333 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.000 local terms energy: -160.786560 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -601.487689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934536 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.008 local terms energy: -160.971247 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -579.071182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389785 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.006 local terms energy: -155.211140 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -578.768181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.768181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212075 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -149.921801 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -568.366234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692412 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -160.921 Base-Backbone interact. energy: 0.107 local terms energy: -145.315282 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -560.444346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700582 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -164.394 Base-Backbone interact. energy: 1.676 local terms energy: -141.200705 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -49.388 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -487.777253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496592 (E_RNA) where: Base-Base interactions energy: -369.056 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.363 local terms energy: -119.077883 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.719 (S_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: 414 Temperature: 0.900000 Total energy: -623.751129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.751129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.913129 (E_RNA) where: Base-Base interactions energy: -451.576 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.156 local terms energy: -172.181224 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.625 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -597.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012574 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.003 local terms energy: -149.422153 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -611.017227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.513024 (E_RNA) where: Base-Base interactions energy: -450.242 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.001 local terms energy: -161.269812 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -598.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269832 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.002 local terms energy: -158.410766 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.593658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.986257 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.005 local terms energy: -155.542785 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.234 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -600.297853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.806713 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.014 local terms energy: -160.805475 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.501670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223947 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -165.851 Base-Backbone interact. energy: 0.186 local terms energy: -152.116859 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -574.420318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695216 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.001 local terms energy: -144.655016 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -558.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942598 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.008 local terms energy: -138.266897 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -506.739465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.739465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486208 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.612 local terms energy: -130.368244 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.747 (S_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: 415 Temperature: 0.900000 Total energy: -613.798838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.965220 (E_RNA) where: Base-Base interactions energy: -453.177 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.000 local terms energy: -161.058811 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -618.689754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.689754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.000468 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -176.956 Base-Backbone interact. energy: -0.075 local terms energy: -161.905394 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.174 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -603.477985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708614 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.006 local terms energy: -158.885155 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.673 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.530460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743957 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.002 local terms energy: -154.417149 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -589.749051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269668 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.950915 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -50.639 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -589.407198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722809 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.016 local terms energy: -157.730307 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -577.570041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052698 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.019 local terms energy: -155.421987 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -564.721393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865074 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.003 local terms energy: -139.761842 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -47.164 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: 415 Temperature: 1.300000 Total energy: -574.079521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345615 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.253 local terms energy: -146.737174 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -50.231 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -504.788780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.788780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151208 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -132.035 Base-Backbone interact. energy: -0.572 local terms energy: -133.754435 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -618.074854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.074854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.163266 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.041 local terms energy: -165.021275 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.995 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: 416 Temperature: 0.950000 Total energy: -604.555220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.620448 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.002 local terms energy: -164.655652 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.420619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828226 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.004 local terms energy: -165.865052 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -596.689695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763975 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.822143 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.137 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -590.136395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411459 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.008 local terms energy: -159.117967 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -576.690822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135397 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.003 local terms energy: -154.076389 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -571.974990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389651 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.246 local terms energy: -154.650361 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -576.227287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636984 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.013 local terms energy: -148.355673 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -557.348916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425315 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.001 local terms energy: -137.331125 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -480.357817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.357817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.236454 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -137.171 Base-Backbone interact. energy: 0.537 local terms energy: -108.883059 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -617.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104048 (E_RNA) where: Base-Base interactions energy: -454.600 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.001 local terms energy: -163.503438 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -609.365399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651605 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.004 local terms energy: -167.723672 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.295 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.420395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636795 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.003 local terms energy: -159.498870 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -604.580185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725969 (E_RNA) where: Base-Base interactions energy: -452.532 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.122 local terms energy: -152.072252 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -589.195505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229473 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -156.579761 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.000 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: 417 Temperature: 1.150000 Total energy: -577.788337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527370 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.159 local terms energy: -153.080696 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -575.570243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.819584 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.006 local terms energy: -147.712231 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.137 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -582.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067779 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -151.865458 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -544.596207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951490 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.239 local terms energy: -133.836486 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -478.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.962089 (E_RNA) where: Base-Base interactions energy: -354.468 where: short stacking energy: -126.093 Base-Backbone interact. energy: 0.578 local terms energy: -126.072442 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -40.481 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -614.410782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.564950 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.002 local terms energy: -171.231955 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -52.475 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -612.477050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.029776 (E_RNA) where: Base-Base interactions energy: -450.305 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.632 local terms energy: -162.092990 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -607.898869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125946 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.000 local terms energy: -158.873475 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -593.089472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293751 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.008 local terms energy: -153.740756 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -592.316246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826141 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.004 local terms energy: -162.537712 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -603.245185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427676 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.005 local terms energy: -160.273795 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.554 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -591.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414340 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.029 local terms energy: -152.316424 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -580.463987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844364 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.002 local terms energy: -160.618404 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -501.799788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.490837 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -140.403 Base-Backbone interact. energy: 0.227 local terms energy: -109.075919 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -37.357 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -534.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779137 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -156.063 Base-Backbone interact. energy: 0.786 local terms energy: -121.538769 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -619.614701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.614701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877262 (E_RNA) where: Base-Base interactions energy: -453.866 where: short stacking energy: -177.830 Base-Backbone interact. energy: -0.001 local terms energy: -166.011059 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -614.445489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.607679 (E_RNA) where: Base-Base interactions energy: -453.277 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.001 local terms energy: -161.330153 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.662 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -604.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.199262 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.001 local terms energy: -159.370199 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.121 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -592.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946496 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -161.345 Base-Backbone interact. energy: 0.306 local terms energy: -156.662089 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.586 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -591.780178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194242 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.334 local terms energy: -157.984515 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -584.147245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556340 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.315652 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.760 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: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -582.952433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106127 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.574788 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -576.051775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295966 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -149.493249 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -485.822298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241798 (E_RNA) where: Base-Base interactions energy: -360.338 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.123 local terms energy: -127.026323 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -550.912520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545509 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -155.191 Base-Backbone interact. energy: 0.026 local terms energy: -139.968172 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -621.853881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.853881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.991388 (E_RNA) where: Base-Base interactions energy: -460.541 where: short stacking energy: -178.687 Base-Backbone interact. energy: -0.001 local terms energy: -161.449668 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.343 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -612.698882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980710 (E_RNA) where: Base-Base interactions energy: -448.490 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.002 local terms energy: -164.489531 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.430 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -603.898721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972434 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.004 local terms energy: -155.657836 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.476338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850745 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -172.093 Base-Backbone interact. energy: 0.257 local terms energy: -150.550900 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -586.155815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460720 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.044 local terms energy: -152.285637 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -588.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922253 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.451 local terms energy: -148.837362 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -49.424 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.774938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374733 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.013 local terms energy: -148.161343 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.265 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -578.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967890 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.045 local terms energy: -157.078173 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -567.457445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.078803 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.012 local terms energy: -150.886526 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -492.993780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.993780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.005073 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -137.268 Base-Backbone interact. energy: 2.674 local terms energy: -135.330516 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 5.011 (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: 421 Temperature: 0.900000 Total energy: -623.642479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.642479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.788207 (E_RNA) where: Base-Base interactions energy: -456.750 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.041 local terms energy: -166.996520 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -52.091 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -607.503255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631661 (E_RNA) where: Base-Base interactions energy: -449.801 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -157.830012 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -606.549107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.549107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080049 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.001 local terms energy: -162.016839 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -603.813971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221138 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.156 local terms energy: -160.726505 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -587.020259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240080 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -152.654990 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -583.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026411 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -155.613073 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.718 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -575.284786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670232 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.002 local terms energy: -150.365070 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.041 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -565.930171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341182 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.001 local terms energy: -140.816061 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.788 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -559.982360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083298 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.221 local terms energy: -140.072577 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.103 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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -470.878876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.878876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.824447 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -137.262 Base-Backbone interact. energy: 1.221 local terms energy: -102.844921 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -619.140412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.140412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506408 (E_RNA) where: Base-Base interactions energy: -450.237 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.001 local terms energy: -169.268353 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -615.383728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.383728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.932260 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.122 local terms energy: -161.221101 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -600.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446790 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -158.525480 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.678 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -594.427099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772121 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.001 local terms energy: -155.630947 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.230 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -596.848121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200352 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.213 local terms energy: -165.045054 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -593.269558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484651 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.037 local terms energy: -150.434970 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.739196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.739196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190143 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.001 local terms energy: -144.831722 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -567.642247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003983 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.024 local terms energy: -145.583244 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -566.186680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318192 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.004 local terms energy: -147.325590 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -49.441 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -494.642466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.001941 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.609 local terms energy: -127.142951 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.468 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -614.865296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986529 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.001 local terms energy: -166.676092 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -613.321710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.642277 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.000 local terms energy: -169.791502 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -48.865 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -608.252185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.544596 (E_RNA) where: Base-Base interactions energy: -452.622 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.239 local terms energy: -155.684270 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -51.012 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: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -600.612425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803874 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.001 local terms energy: -170.601128 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -585.454709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771185 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -153.804697 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -567.897122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213002 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.157 local terms energy: -145.296675 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -580.395826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.395826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079314 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.004 local terms energy: -153.479698 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -580.487202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677114 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.003 local terms energy: -142.151378 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.371 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: 423 Temperature: 1.300000 Total energy: -563.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055329 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.002 local terms energy: -142.728650 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -489.563702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.559709 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.426 local terms energy: -125.515676 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -617.550611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.550611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709137 (E_RNA) where: Base-Base interactions energy: -450.424 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.000 local terms energy: -167.284661 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.223 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: 424 Temperature: 0.950000 Total energy: -612.929747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.929747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.137705 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.797323 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.411 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -602.463616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999083 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.158 local terms energy: -169.758296 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.625 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -597.302476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019162 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.001 local terms energy: -155.493766 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -584.522112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656926 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.008 local terms energy: -149.454203 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.366 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -580.416573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585172 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -147.212557 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -575.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372637 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.282 local terms energy: -159.666659 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -572.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346022 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.000 local terms energy: -162.826573 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.956 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -571.839433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702071 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.600 local terms energy: -147.879519 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.863 (S_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: 424 Temperature: 1.350000 Total energy: -487.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.249850 (E_RNA) where: Base-Base interactions energy: -372.767 where: short stacking energy: -134.433 Base-Backbone interact. energy: 2.203 local terms energy: -118.685853 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -617.401998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.401998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.426485 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -168.284135 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.881 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: 425 Temperature: 0.950000 Total energy: -617.422404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.422404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.733179 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.000 local terms energy: -177.091044 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.124 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -602.494036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777904 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.108906 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -596.087719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167417 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.011 local terms energy: -159.519545 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -597.481746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812200 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.000 local terms energy: -153.563197 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.631 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -585.682467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191456 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.074 local terms energy: -160.483367 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -575.728479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199355 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.001 local terms energy: -154.286650 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -575.258282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971209 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.009 local terms energy: -149.762168 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -49.949 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -563.929485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.929485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538854 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -143.375746 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -498.415549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.391190 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.447 local terms energy: -122.577001 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.489 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -617.960983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.960983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022942 (E_RNA) where: Base-Base interactions energy: -455.443 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.001 local terms energy: -162.579631 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -612.949977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.949977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.395084 (E_RNA) where: Base-Base interactions energy: -447.639 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.000 local terms energy: -167.371395 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -604.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068102 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.001 local terms energy: -153.625475 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -601.764995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949010 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.000 local terms energy: -158.131344 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -588.889135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267701 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.003 local terms energy: -155.283675 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -593.233888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623058 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.000 local terms energy: -160.129042 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -52.005 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -577.922760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.922760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330192 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.220 local terms energy: -149.714134 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -573.480553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837208 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.042 local terms energy: -146.611026 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.585 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: 426 Temperature: 1.300000 Total energy: -573.137705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396150 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.013 local terms energy: -157.006912 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -46.783 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -501.589428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.886418 (E_RNA) where: Base-Base interactions energy: -366.947 where: short stacking energy: -134.616 Base-Backbone interact. energy: 1.259 local terms energy: -137.199138 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -613.224574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.370720 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.000 local terms energy: -169.015004 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -47.986 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -617.210459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244615 (E_RNA) where: Base-Base interactions energy: -452.196 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.005 local terms energy: -165.376481 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -601.643612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725668 (E_RNA) where: Base-Base interactions energy: -453.629 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.001 local terms energy: -148.095656 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -49.207 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: 427 Temperature: 1.050000 Total energy: -592.008625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332849 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.001 local terms energy: -146.050281 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -585.370444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466556 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.000 local terms energy: -141.149349 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -590.404419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650542 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.023 local terms energy: -156.290265 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.375643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457802 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.008 local terms energy: -141.376033 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -559.308029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462869 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.041 local terms energy: -138.582921 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.282 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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -557.942970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.366371 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.240 local terms energy: -145.539745 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -472.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108075 (E_RNA) where: Base-Base interactions energy: -359.459 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.111 local terms energy: -119.537507 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -611.693964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837683 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.009 local terms energy: -163.766903 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -611.407430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.407430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525314 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -172.399 Base-Backbone interact. energy: 0.604 local terms energy: -165.828220 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.630162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642009 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.004 local terms energy: -158.230439 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -597.725135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062923 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.560 local terms energy: -159.437258 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.532348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727033 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.049 local terms energy: -155.684031 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -584.813117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.813117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059101 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.000 local terms energy: -157.636473 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -580.261431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726701 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -156.133193 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -46.995 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -570.099814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874115 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.479 local terms energy: -145.010697 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -568.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109845 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.002 local terms energy: -144.389343 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.401 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: 428 Temperature: 1.350000 Total energy: -464.882063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.882063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731863 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.202 local terms energy: -110.415450 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.365895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.500588 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.123 local terms energy: -161.825271 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.988107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.988107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355638 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -170.332 Base-Backbone interact. energy: 0.701 local terms energy: -165.870044 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -605.386365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437195 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.002 local terms energy: -157.634427 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -602.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383813 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.243 local terms energy: -160.598768 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.898290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050690 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.002 local terms energy: -148.959404 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -587.579390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701802 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.000 local terms energy: -158.373277 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.537 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -580.214651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452645 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.002 local terms energy: -148.959526 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -573.017908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232697 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.042 local terms energy: -144.034015 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -562.633189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819254 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.039 local terms energy: -141.600022 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -493.551301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154279 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -133.653 Base-Backbone interact. energy: 1.377 local terms energy: -119.753410 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -609.454686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.454686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.648341 (E_RNA) where: Base-Base interactions energy: -451.788 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.148 local terms energy: -157.951834 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -604.110151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226337 (E_RNA) where: Base-Base interactions energy: -455.022 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.043 local terms energy: -149.161089 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -606.802304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227045 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.002 local terms energy: -167.464063 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.394340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859850 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.311 local terms energy: -153.051043 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -585.121101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.552139 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.125 local terms energy: -155.113966 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -594.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729598 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.012 local terms energy: -161.203594 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -590.242717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554886 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.129 local terms energy: -155.769338 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -570.240208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552169 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.123 local terms energy: -131.273717 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -48.032 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -564.155372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440268 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.290 local terms energy: -139.964223 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.875 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -494.429274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246497 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -144.799 Base-Backbone interact. energy: 1.234 local terms energy: -118.050757 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -615.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.410977 (E_RNA) where: Base-Base interactions energy: -456.339 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.005 local terms energy: -159.067368 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.312 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -612.946171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.961714 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.003 local terms energy: -164.740354 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -600.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971230 (E_RNA) where: Base-Base interactions energy: -449.023 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.042 local terms energy: -151.906432 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -594.770837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059414 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.006 local terms energy: -153.076227 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -593.529530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747168 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.042 local terms energy: -158.256550 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -49.155 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: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -589.862790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101722 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.415 local terms energy: -153.863921 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -577.381947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782297 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.674554 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -568.896248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137264 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.002 local terms energy: -137.207489 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -559.224526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993474 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.046 local terms energy: -145.401535 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.769 (S_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: 431 Temperature: 1.350000 Total energy: -491.619270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.619270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896541 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.685 local terms energy: -128.820588 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -617.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.144690 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.001 local terms energy: -169.681393 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.066 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: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -611.470336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.470336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577183 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.018 local terms energy: -168.241473 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -602.856720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.856720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087593 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.123 local terms energy: -159.610718 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -590.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571156 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.122 local terms energy: -160.104463 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -589.977811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805639 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.005 local terms energy: -157.207566 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -589.849304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214709 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.042 local terms energy: -159.728261 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.726360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152284 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -144.296551 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -577.617384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807407 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.000 local terms energy: -143.356892 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.597 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -558.789582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002978 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.256 local terms energy: -141.148468 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -509.191127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.932014 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -140.696 Base-Backbone interact. energy: 0.146 local terms energy: -124.149865 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -626.530420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.530420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.553031 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.001 local terms energy: -174.924167 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -52.599 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: 433 Temperature: 0.950000 Total energy: -614.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.837869 (E_RNA) where: Base-Base interactions energy: -452.304 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.000 local terms energy: -162.533384 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.180 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: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -604.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508905 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.000 local terms energy: -164.611531 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.682 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -605.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793738 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -165.280736 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.479819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690332 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.239 local terms energy: -153.769428 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.882 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.672419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559435 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.211 local terms energy: -145.914549 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -580.346185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.346185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772867 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -153.286187 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.646 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -578.285261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628174 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -151.452125 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.844 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -553.284061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.590300 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.049 local terms energy: -146.346367 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.567 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -505.569731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179827 (E_RNA) where: Base-Base interactions energy: -371.290 where: short stacking energy: -136.494 Base-Backbone interact. energy: 0.036 local terms energy: -136.926295 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -616.220439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.220439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.416907 (E_RNA) where: Base-Base interactions energy: -451.886 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.163 local terms energy: -164.367236 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -612.745364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.745364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785432 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.000 local terms energy: -160.020247 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -608.809765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.809765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096025 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.003 local terms energy: -165.769777 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -592.052212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305488 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.001 local terms energy: -157.884980 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -596.960435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018073 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.000 local terms energy: -156.301683 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -52.532 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: 434 Temperature: 1.150000 Total energy: -581.842612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182790 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.002 local terms energy: -135.112819 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -50.457 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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -578.129998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638908 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.211 local terms energy: -151.798306 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -565.190766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556419 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.012 local terms energy: -145.104529 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -48.495 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: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -557.301320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632025 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.004 local terms energy: -139.536047 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.985 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -516.625402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.880983 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -147.531 Base-Backbone interact. energy: 1.870 local terms energy: -123.617097 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -620.186940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.186940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.282609 (E_RNA) where: Base-Base interactions energy: -458.264 where: short stacking energy: -176.899 Base-Backbone interact. energy: -0.007 local terms energy: -162.012481 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.070 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -609.838979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.021987 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -176.180 Base-Backbone interact. energy: -0.332 local terms energy: -158.727993 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.248 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -613.341166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416883 (E_RNA) where: Base-Base interactions energy: -448.162 where: short stacking energy: -176.116 Base-Backbone interact. energy: -0.004 local terms energy: -165.250706 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.052 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -600.319099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378326 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.001 local terms energy: -154.791410 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -587.111914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261652 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.011 local terms energy: -146.244358 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -582.823120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.823120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437466 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -155.680465 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.614 (S_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: 435 Temperature: 1.200000 Total energy: -588.438424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.438424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831544 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.000 local terms energy: -155.391239 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.444 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -576.196704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426373 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -151.813426 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.043 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -575.522564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133962 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -154.535271 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -491.737713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.737713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599336 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -141.770 Base-Backbone interact. energy: 2.461 local terms energy: -118.124681 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -621.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828496 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.000 local terms energy: -175.426130 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -607.018202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.329255 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.000 local terms energy: -162.457688 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.725 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.710756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012641 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.002 local terms energy: -155.333575 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521425 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.000 local terms energy: -152.700158 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -53.142 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -593.433805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701332 (E_RNA) where: Base-Base interactions energy: -437.135 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.123 local terms energy: -156.443229 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -580.087974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431387 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.014 local terms energy: -142.549222 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -582.592666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092043 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.012 local terms energy: -156.521851 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -571.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637516 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -139.692247 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -567.216498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.769002 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -141.760922 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -479.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.838992 (E_RNA) where: Base-Base interactions energy: -354.068 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.456 local terms energy: -125.315243 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.725 (S_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: 437 Temperature: 0.900000 Total energy: -613.949167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.949167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.066859 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.122 local terms energy: -170.254061 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.547 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -603.220942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553871 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.000 local terms energy: -159.476686 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -610.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569071 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.238 local terms energy: -167.747298 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -597.359167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563226 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.002 local terms energy: -160.873685 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -595.140974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523432 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.163 local terms energy: -163.473477 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -580.811886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402180 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.168 local terms energy: -153.213082 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.989 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: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -585.512998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776622 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.043 local terms energy: -152.921645 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -569.393913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697907 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.002 local terms energy: -148.442681 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.855 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -544.880986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588410 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.154 local terms energy: -124.496756 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -496.217136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.447157 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.330 local terms energy: -129.487882 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.230 (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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.408480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.598893 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.041 local terms energy: -166.031505 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -607.858784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951763 (E_RNA) where: Base-Base interactions energy: -445.527 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.045 local terms energy: -162.456624 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -604.924366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.924366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639853 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.759130 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -588.906803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384827 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.043 local terms energy: -156.177173 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -600.103641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.357992 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.588 local terms energy: -157.033116 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -579.667070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933189 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.004 local terms energy: -151.194116 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -581.353514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532898 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -148.573694 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -577.889677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159827 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.243 local terms energy: -138.022952 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -500.917971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.917971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569768 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.226 local terms energy: -114.735661 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -37.571 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -555.128184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927752 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -144.310825 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -612.532790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.532790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.755247 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.001 local terms energy: -164.688960 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.506 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -618.423220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.715362 (E_RNA) where: Base-Base interactions energy: -456.657 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.056984 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -607.300901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.300901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653245 (E_RNA) where: Base-Base interactions energy: -447.665 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.002 local terms energy: -160.053063 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -604.501620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.808074 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.004 local terms energy: -161.869670 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.198 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -603.705740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059281 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.447 local terms energy: -161.583428 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.521 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: 439 Temperature: 1.150000 Total energy: -584.283660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435045 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.287 local terms energy: -148.180032 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -584.458816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780485 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -148.924194 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.255 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -576.919039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244668 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.002 local terms energy: -152.878426 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.641 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -489.117164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.680340 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -133.182 Base-Backbone interact. energy: 1.936 local terms energy: -113.565727 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -549.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.402507 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.004 local terms energy: -147.579924 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.242 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: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -617.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.858442 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.041 local terms energy: -172.928238 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -611.587444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.587444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.730340 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.000 local terms energy: -164.382897 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.233 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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -609.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.497030 (E_RNA) where: Base-Base interactions energy: -450.188 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.014 local terms energy: -159.295149 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.775 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.361821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.361821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706577 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.001 local terms energy: -149.778772 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -586.884770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156605 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.002 local terms energy: -146.232949 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -594.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464816 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.335 local terms energy: -161.027312 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -571.871930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281459 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.003 local terms energy: -149.784395 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -46.575 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -575.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730451 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.001 local terms energy: -156.500948 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -565.191317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474312 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.407544 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.523 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -486.809239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.678221 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.362 local terms energy: -129.443640 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -623.890474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.890474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128790 (E_RNA) where: Base-Base interactions energy: -457.320 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.000 local terms energy: -166.808391 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -607.614059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013666 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.123 local terms energy: -163.775181 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -603.964350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224789 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.001 local terms energy: -160.820865 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -599.099413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534625 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.000 local terms energy: -159.071209 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.685076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212769 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.001 local terms energy: -160.285020 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -583.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265446 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.001 local terms energy: -158.727499 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -579.539763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.846966 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.212 local terms energy: -153.757470 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -48.212 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -580.990838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353861 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.240 local terms energy: -149.202843 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -567.686125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934022 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.003 local terms energy: -149.641710 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.342 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -509.232048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697445 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -145.844 Base-Backbone interact. energy: -1.682 local terms energy: -126.174393 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -616.367577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.367577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488977 (E_RNA) where: Base-Base interactions energy: -454.570 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.001 local terms energy: -161.918213 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.932102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.932102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.216641 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.024 local terms energy: -165.451785 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -46.714 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -605.690098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.690098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.840684 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.755296 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -594.960868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045304 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.005 local terms energy: -159.967408 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -585.793545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.013317 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -152.640155 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -574.549271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783541 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -136.802256 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -580.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144799 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.042 local terms energy: -155.919874 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.491 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -572.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889742 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.001 local terms energy: -149.472512 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.808 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -555.757219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.454221 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.007 local terms energy: -144.956403 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -49.432 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -497.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.404846 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.290 local terms energy: -124.596849 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -617.373324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.373324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.549560 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.004 local terms energy: -171.137607 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.218 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: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -616.264988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.264988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472504 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.004 local terms energy: -166.997506 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.342 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -605.299706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436062 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.043 local terms energy: -161.432616 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.116 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -594.928600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962727 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -151.556978 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.095232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.567755 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.001 local terms energy: -142.659621 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -576.254007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429699 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.012 local terms energy: -145.018684 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -575.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698442 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.003 local terms energy: -140.921804 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.844 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: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -576.697294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776869 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.014 local terms energy: -146.532030 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -560.258964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439174 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.004 local terms energy: -147.825375 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.000 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -493.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811828 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -142.711 Base-Backbone interact. energy: 5.642 local terms energy: -117.002780 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 1.393 (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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -624.876232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.876232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.136706 (E_RNA) where: Base-Base interactions energy: -455.150 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.002 local terms energy: -169.984291 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -614.603182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.714383 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.000 local terms energy: -163.125742 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -46.885 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -605.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448774 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.045 local terms energy: -160.172909 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -607.371426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.547889 (E_RNA) where: Base-Base interactions energy: -452.058 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.489064 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -52.144 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -591.527421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773851 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.041 local terms energy: -158.139793 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -575.527685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570108 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -169.015 Base-Backbone interact. energy: 0.092 local terms energy: -144.060884 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.648 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: 444 Temperature: 1.200000 Total energy: -567.296034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297560 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.128 local terms energy: -143.784543 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -570.684979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204390 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.002 local terms energy: -141.221612 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.519 (S_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: 444 Temperature: 1.300000 Total energy: -571.584932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264000 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.001 local terms energy: -153.330996 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -465.898257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.407190 (E_RNA) where: Base-Base interactions energy: -349.602 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.706 local terms energy: -120.099355 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -39.481 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -617.832555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.972791 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.000 local terms energy: -164.844487 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -611.569448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695590 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.044 local terms energy: -168.614820 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -598.863707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960335 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.006 local terms energy: -161.417281 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -610.255873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519094 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.287 local terms energy: -165.512657 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -595.111803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.111803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239657 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -149.945430 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -52.036 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -574.501016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819649 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.009 local terms energy: -155.554475 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.043 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -568.695064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917632 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.001 local terms energy: -144.755029 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -570.401605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212180 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.001 local terms energy: -151.782050 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.811 (S_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: 445 Temperature: 1.300000 Total energy: -564.590745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.590745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904762 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.002 local terms energy: -137.605215 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -51.309 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -500.032054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.032054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.694119 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -138.978 Base-Backbone interact. energy: -1.237 local terms energy: -118.950485 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -623.639034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.639034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.794304 (E_RNA) where: Base-Base interactions energy: -456.737 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.394 local terms energy: -166.662726 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.266 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -611.694895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.694895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.921634 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.211 local terms energy: -164.693467 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.503 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -600.260998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689696 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.000 local terms energy: -159.430108 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -599.541506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723634 (E_RNA) where: Base-Base interactions energy: -456.854 where: short stacking energy: -177.262 Base-Backbone interact. energy: -0.006 local terms energy: -144.401315 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.744392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115019 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.633 local terms energy: -151.660913 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -46.300 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -599.788378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.788378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121605 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.002 local terms energy: -155.423822 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.915 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -578.941240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247508 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.004 local terms energy: -141.825435 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -570.796098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284037 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.006 local terms energy: -138.554676 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -567.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727058 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.575 local terms energy: -144.137147 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -50.886 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -494.683631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929839 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -140.966 Base-Backbone interact. energy: -1.033 local terms energy: -121.250174 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 5.246 (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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -615.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.977328 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.122 local terms energy: -167.093679 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -605.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850592 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.001 local terms energy: -166.411369 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -612.825922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.825922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367255 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.002 local terms energy: -180.398186 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -51.344 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -597.394650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850916 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -177.523 Base-Backbone interact. energy: -0.001 local terms energy: -149.857841 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -589.374181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523224 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.419 local terms energy: -152.532587 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -578.277496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885424 (E_RNA) where: Base-Base interactions energy: -425.782 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.052 local terms energy: -153.052284 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -48.252 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -580.269970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461083 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -145.222651 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -572.998103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318832 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.068 local terms energy: -151.761855 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.133 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -563.257733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756299 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.122 local terms energy: -148.320460 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -504.091397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.091397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079829 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -138.517 Base-Backbone interact. energy: -1.797 local terms energy: -128.055651 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -616.245031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.459214 (E_RNA) where: Base-Base interactions energy: -450.419 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.517 local terms energy: -165.523338 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.628 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -612.514099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.514099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.795955 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.587 local terms energy: -166.021397 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -51.014 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -603.282574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843562 (E_RNA) where: Base-Base interactions energy: -443.706 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.000 local terms energy: -160.137329 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -598.166410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376940 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.001 local terms energy: -156.793332 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.950151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501430 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.014 local terms energy: -152.040877 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -592.279905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368107 (E_RNA) where: Base-Base interactions energy: -442.872 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.043 local terms energy: -149.452947 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.217 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -585.641977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914139 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.005 local terms energy: -155.532749 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -574.453470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613568 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.012 local terms energy: -154.682044 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -49.232 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -542.840054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.840054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964128 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.148 local terms energy: -140.519524 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -490.016758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.016758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102592 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -132.976 Base-Backbone interact. energy: -1.386 local terms energy: -129.094145 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -38.381 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -606.061302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367107 (E_RNA) where: Base-Base interactions energy: -451.119 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.239 local terms energy: -155.009067 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -608.210525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.283353 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.700351 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.663 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -603.677688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801331 (E_RNA) where: Base-Base interactions energy: -449.294 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.006 local terms energy: -154.501286 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -600.249904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571392 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.001 local terms energy: -158.396827 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.169 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -580.477068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752445 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.003 local terms energy: -143.087027 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -595.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700361 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.003 local terms energy: -159.150450 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -585.903348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375135 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.001 local terms energy: -158.637233 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -572.948520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.948520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059240 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.002 local terms energy: -139.289832 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -47.597 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -549.048078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.048078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376107 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.157 local terms energy: -135.182425 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -44.426 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -492.256054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.256054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.745052 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.220 local terms energy: -120.193545 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -618.606152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.606152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.750260 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.000 local terms energy: -168.970929 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -52.422 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -611.394578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.740614 (E_RNA) where: Base-Base interactions energy: -444.766 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.991411 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -599.037918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205153 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -152.428363 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.621 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -600.030350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.177592 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.002 local terms energy: -160.161427 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -596.917512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939706 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -155.355713 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -579.736549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981526 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.001 local terms energy: -143.955815 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.292 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -572.588520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200527 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.157 local terms energy: -141.811589 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -574.586141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913502 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.001 local terms energy: -139.839619 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.839 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -541.261997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.760987 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.002 local terms energy: -133.656859 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -484.628570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.814922 (E_RNA) where: Base-Base interactions energy: -367.471 where: short stacking energy: -133.272 Base-Backbone interact. energy: -1.189 local terms energy: -117.155672 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -617.950755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.176800 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.211 local terms energy: -173.173011 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -48.974 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -607.743407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968880 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.316 local terms energy: -164.017591 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -48.146 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -601.819569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098331 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.530493 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -599.443041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455006 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.009 local terms energy: -159.830836 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -600.066451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.066451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150316 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.165 local terms energy: -160.663440 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -591.556106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662224 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -151.372301 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.171 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -554.252722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509583 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.003 local terms energy: -136.035640 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -576.541301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671249 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -140.213775 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -547.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097024 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.008 local terms energy: -128.465983 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -489.574267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.574267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034108 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -128.724 Base-Backbone interact. energy: 2.061 local terms energy: -132.677079 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -626.282960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.282960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379490 (E_RNA) where: Base-Base interactions energy: -458.934 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.122 local terms energy: -167.323292 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -48.889 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -607.043649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.158260 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.000 local terms energy: -161.892918 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.140756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232697 (E_RNA) where: Base-Base interactions energy: -442.166 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.662601 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.433153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507822 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -149.280245 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -590.355463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874607 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.004 local terms energy: -160.083765 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -593.591545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889055 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.239 local terms energy: -154.685278 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -560.605075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.605075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917194 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.214 local terms energy: -140.191174 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -571.597698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035333 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.002 local terms energy: -146.521979 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.894 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -541.937538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513582 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.099 local terms energy: -130.953419 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -483.656420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.587304 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -134.799 Base-Backbone interact. energy: 0.869 local terms energy: -119.410431 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -614.760212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.760212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798700 (E_RNA) where: Base-Base interactions energy: -450.600 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.197575 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -611.156626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.156626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.567455 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.043 local terms energy: -163.265108 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -600.899378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148664 (E_RNA) where: Base-Base interactions energy: -442.097 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.487 local terms energy: -158.565136 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -599.829952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243795 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.008 local terms energy: -159.912114 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -591.350100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735115 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.043 local terms energy: -147.211381 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -585.609604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260459 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.002 local terms energy: -160.383381 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -571.466553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973545 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.581 local terms energy: -139.170177 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -554.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140220 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -151.131 Base-Backbone interact. energy: 1.172 local terms energy: -145.912777 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -565.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599186 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.211 local terms energy: -152.978445 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -50.368 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -486.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961817 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -134.613 Base-Backbone interact. energy: 0.020 local terms energy: -123.752291 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.790 (S_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: 454 Temperature: 0.900000 Total energy: -609.703970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.911386 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.000 local terms energy: -165.058824 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.201 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986261 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.291 local terms energy: -157.021796 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -47.495 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -604.121992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243995 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.003 local terms energy: -163.239366 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -610.324239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.324239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446282 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.002 local terms energy: -170.064539 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -589.751868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429875 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.075 local terms energy: -162.040084 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -582.975625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.219215 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.001 local terms energy: -144.438135 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -573.092187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.240808 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.050 local terms energy: -143.423889 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.449 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -557.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496490 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.240 local terms energy: -141.031128 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -568.431640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486454 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -136.359123 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -48.079 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -504.697163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.119497 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.946 local terms energy: -124.120658 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -35.915 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -613.848873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.848873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.980457 (E_RNA) where: Base-Base interactions energy: -449.655 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.003 local terms energy: -164.322327 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -609.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341501 (E_RNA) where: Base-Base interactions energy: -449.600 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.001 local terms energy: -159.740144 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -605.977129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076142 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.108 local terms energy: -167.783157 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -600.077288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.422988 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.007 local terms energy: -151.825500 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.375 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -593.617174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842120 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -156.605879 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.553245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772484 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.005 local terms energy: -149.565299 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -575.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066714 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.003 local terms energy: -151.903605 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -566.328588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583593 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.058 local terms energy: -133.480911 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -49.048 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.350003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.350003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017170 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.008 local terms energy: -146.537707 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -490.269889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.269889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.906266 (E_RNA) where: Base-Base interactions energy: -373.995 where: short stacking energy: -133.204 Base-Backbone interact. energy: 3.374 local terms energy: -123.284387 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794971 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.001 local terms energy: -169.220152 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -615.337873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.337873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.374497 (E_RNA) where: Base-Base interactions energy: -450.524 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.208 local terms energy: -164.642874 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -48.476 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -602.011441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257652 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.006 local terms energy: -156.676293 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -598.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914166 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -165.204 Base-Backbone interact. energy: 0.229 local terms energy: -162.555460 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -47.902 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -589.099902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692546 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.021 local terms energy: -151.515961 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.972096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353459 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.004 local terms energy: -148.337732 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -574.130667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.476731 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.077 local terms energy: -150.355312 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.134 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -574.970865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798838 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.253 local terms energy: -149.999111 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -507.457161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.457161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753925 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -140.145 Base-Backbone interact. energy: -1.152 local terms energy: -120.942226 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -541.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579265 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.004 local terms energy: -137.488531 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -617.179654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.179654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.423350 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.000 local terms energy: -173.158621 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -606.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206222 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.037 local terms energy: -160.831338 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.144129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570189 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.166 local terms energy: -156.189991 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -593.186746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565824 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.411 local terms energy: -157.799415 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -589.674554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830187 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.043 local terms energy: -161.220199 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.410 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -582.478160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675274 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.004 local terms energy: -144.604581 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -581.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826762 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -149.725597 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -575.996171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168635 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.008 local terms energy: -154.177285 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -511.594170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.594170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911735 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.310 local terms energy: -139.011106 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -545.926254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281684 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.054 local terms energy: -139.087404 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -47.176 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -624.787385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.787385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.093177 (E_RNA) where: Base-Base interactions energy: -461.167 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.002 local terms energy: -164.159627 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.261334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549565 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -163.454479 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -596.332385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.332385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597202 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.001 local terms energy: -149.651729 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -595.857678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.857678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039621 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.878 local terms energy: -162.969828 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.582 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -591.960425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062393 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -153.704391 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.229 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -590.397219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.397219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650322 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.001 local terms energy: -160.294593 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -567.389079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737582 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.014 local terms energy: -150.198838 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -48.961 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: 458 Temperature: 1.250000 Total energy: -569.482055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516787 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.005 local terms energy: -142.963426 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -47.569 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -547.321401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929466 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.009 local terms energy: -147.256915 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -505.884813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.931469 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.830 local terms energy: -119.168183 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -612.297522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.297522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434069 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -165.688931 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -615.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865085 (E_RNA) where: Base-Base interactions energy: -450.496 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.002 local terms energy: -165.366983 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -609.566881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.566881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.831904 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.005 local terms energy: -160.950663 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -592.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348645 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.618 local terms energy: -153.856207 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.582 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: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -592.325701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519380 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.000 local terms energy: -152.668619 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -584.533132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772874 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.282 local terms energy: -150.903015 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -572.627189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637766 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.242 local terms energy: -154.962504 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -555.380067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570098 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.042 local terms energy: -131.686054 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -46.640 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -551.253000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.137882 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.156 local terms energy: -143.370602 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.100 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -498.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626099 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -140.642 Base-Backbone interact. energy: 6.251 local terms energy: -126.201110 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -619.149521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.149521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.261438 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.000 local terms energy: -165.732901 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.977 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -617.540222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.540222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614818 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.239 local terms energy: -167.852563 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.252 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: 460 Temperature: 1.000000 Total energy: -603.362411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538347 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.920064 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -592.457734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785737 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.001 local terms energy: -153.080489 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.462 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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.485123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918572 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.306385 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -581.030672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287819 (E_RNA) where: Base-Base interactions energy: -446.526 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.280 local terms energy: -134.482225 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -572.822290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902374 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.010 local terms energy: -142.003543 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.522618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757005 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.218 local terms energy: -155.432250 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -559.979834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226319 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.489 local terms energy: -144.939863 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.512 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -501.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.586112 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.648 local terms energy: -119.855183 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.001751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129432 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.001 local terms energy: -162.399172 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -617.816160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.816160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.855596 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.002 local terms energy: -167.271931 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -605.172645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.409284 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.281 local terms energy: -155.883323 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.224709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.585983 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.042 local terms energy: -159.020787 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -586.403654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551531 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.631 local terms energy: -156.367697 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -594.592747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.592747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698377 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.001 local terms energy: -160.076722 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -49.438 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.626824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.626824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785856 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.157 local terms energy: -134.223534 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -564.947918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416542 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.000 local terms energy: -156.726584 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -564.514957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839095 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.005 local terms energy: -153.166651 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -509.709679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811088 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.695 local terms energy: -136.582283 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 4.101 (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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -623.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.323598 (E_RNA) where: Base-Base interactions energy: -451.357 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.007 local terms energy: -172.482663 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -610.270339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.275364 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.011 local terms energy: -164.329913 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -618.510833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.510833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.825029 (E_RNA) where: Base-Base interactions energy: -454.436 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.002 local terms energy: -164.386957 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.076 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -601.203901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631012 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.239 local terms energy: -162.167134 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -592.307100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674485 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.600598 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.921 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -587.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767422 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.002 local terms energy: -157.699710 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -580.909717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522743 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.002 local terms energy: -144.592343 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -563.252775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821703 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.029 local terms energy: -142.230354 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -571.505401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856050 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.008 local terms energy: -144.753286 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -488.015558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195398 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.333 local terms energy: -113.848544 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -37.954 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -619.983048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.983048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.070011 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.122 local terms energy: -170.112233 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.680644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101191 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.434 local terms energy: -156.195865 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -601.216678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693491 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.000 local terms energy: -152.073565 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.719 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: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -591.671067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794244 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.004 local terms energy: -155.556615 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -589.543503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781844 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.002 local terms energy: -151.167808 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.649 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -586.487052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.619770 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -152.663343 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -579.721178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142320 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.017 local terms energy: -152.842807 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -51.236 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: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -565.476024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585725 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.004 local terms energy: -141.697063 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.360 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -545.321054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415991 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.042 local terms energy: -134.515683 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -514.479438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.503124 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -148.565 Base-Backbone interact. energy: 2.161 local terms energy: -132.209707 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -615.512108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.512108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774373 (E_RNA) where: Base-Base interactions energy: -448.145 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.009 local terms energy: -167.620937 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.392 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -606.640851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449442 (E_RNA) where: Base-Base interactions energy: -448.768 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.254530 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -607.105514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302256 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.591991 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -589.738728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081202 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.000 local terms energy: -156.892528 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.080 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -594.534420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915940 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.002 local terms energy: -157.910829 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -584.964649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080019 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.042 local terms energy: -151.750450 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -572.566745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055626 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.001 local terms energy: -150.970259 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -558.738200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265185 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.009 local terms energy: -133.601548 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -541.055832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.055832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775798 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.027 local terms energy: -143.344417 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -499.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448447 (E_RNA) where: Base-Base interactions energy: -375.638 where: short stacking energy: -137.021 Base-Backbone interact. energy: 1.318 local terms energy: -125.128308 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -36.502 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -612.821961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.821961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.833484 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.290 local terms energy: -160.297403 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.044 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: 465 Temperature: 0.950000 Total energy: -611.472822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.472822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.628162 (E_RNA) where: Base-Base interactions energy: -451.102 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.075 local terms energy: -160.451725 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -615.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.039437 (E_RNA) where: Base-Base interactions energy: -453.889 where: short stacking energy: -170.388 Base-Backbone interact. energy: 0.246 local terms energy: -162.397050 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.790 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -604.990517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351846 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -171.179 Base-Backbone interact. energy: 0.062 local terms energy: -170.722303 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -597.130456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438893 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.003 local terms energy: -153.793213 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -584.472274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794070 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.002 local terms energy: -148.962434 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -566.800361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995396 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.211 local terms energy: -144.254919 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -540.564938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.564938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681987 (E_RNA) where: Base-Base interactions energy: -414.251 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.010 local terms energy: -127.421308 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -559.656604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108779 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.005 local terms energy: -141.084765 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -500.241306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.241306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686893 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -134.078 Base-Backbone interact. energy: -1.669 local terms energy: -123.144534 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -615.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.522085 (E_RNA) where: Base-Base interactions energy: -445.493 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.005 local terms energy: -170.024772 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -52.244 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -614.955212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.153004 (E_RNA) where: Base-Base interactions energy: -453.500 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.000 local terms energy: -162.052522 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -603.892674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941596 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.239 local terms energy: -155.624885 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.565 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -604.966132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153709 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.833041 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -588.526250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.526250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.217057 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.000 local terms energy: -160.803582 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -588.170610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398328 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -148.727678 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -580.048049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881765 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.125 local terms energy: -162.768453 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -540.801494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.256444 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.058 local terms energy: -122.658953 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -563.087545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189322 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.010 local terms energy: -145.267901 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -478.218445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.218445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463063 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -134.542 Base-Backbone interact. energy: 1.638 local terms energy: -128.624034 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -618.574347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.574347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.677817 (E_RNA) where: Base-Base interactions energy: -457.297 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.000 local terms energy: -161.380745 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -52.266 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.777348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955171 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.003 local terms energy: -155.085330 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -605.759251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.759251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808350 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.001 local terms energy: -161.318559 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -607.002910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.002910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124641 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.023 local terms energy: -166.447349 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -579.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504086 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.243 local terms energy: -146.840778 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -574.269681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363579 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.005 local terms energy: -148.203840 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -579.699601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182203 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -143.251638 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -577.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526073 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.015 local terms energy: -150.338334 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -51.889 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -529.898900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.898900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.175407 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.008 local terms energy: -121.857838 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -46.336 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -497.552242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.552242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.901575 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -136.735 Base-Backbone interact. energy: 0.205 local terms energy: -128.339696 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 1.349 (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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -615.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.806437 (E_RNA) where: Base-Base interactions energy: -457.766 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.003 local terms energy: -158.037404 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.823 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -609.982223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.982223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.270562 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.984750 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -599.920145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194348 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.005 local terms energy: -165.041355 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -585.794016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.920924 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.010 local terms energy: -143.673282 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -584.691847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846693 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.111249 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -581.211396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.211396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443714 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.005 local terms energy: -152.216204 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -571.274588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104954 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.972 local terms energy: -145.773153 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -575.703034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008454 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -153.311779 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -542.826750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.826750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055528 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.010 local terms energy: -120.849882 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -498.321507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.321507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521004 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -134.838 Base-Backbone interact. energy: 4.526 local terms energy: -135.502433 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -619.032745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.032745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.422066 (E_RNA) where: Base-Base interactions energy: -454.001 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.156 local terms energy: -165.265115 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -48.979 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -609.111674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466685 (E_RNA) where: Base-Base interactions energy: -448.617 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.002 local terms energy: -161.829581 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -602.081839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539283 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.009 local terms energy: -159.202487 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -615.670643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.670643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.817410 (E_RNA) where: Base-Base interactions energy: -450.765 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.241 local terms energy: -165.876064 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -589.395528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683621 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.008 local terms energy: -149.264266 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.334 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -585.631837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.631837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963061 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -154.080715 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -585.458815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538261 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.028 local terms energy: -157.599754 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.906 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: 469 Temperature: 1.250000 Total energy: -521.531439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.969826 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.095 local terms energy: -141.495511 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -45.727 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -557.578154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946919 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.001 local terms energy: -141.741151 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -46.071 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -491.823913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.126406 (E_RNA) where: Base-Base interactions energy: -359.566 where: short stacking energy: -133.182 Base-Backbone interact. energy: 1.759 local terms energy: -135.319786 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -621.215700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.215700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.255966 (E_RNA) where: Base-Base interactions energy: -461.926 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.001 local terms energy: -159.329336 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.546 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: 470 Temperature: 0.950000 Total energy: -611.194042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.194042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354486 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.189 local terms energy: -162.464005 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.830 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: 470 Temperature: 1.000000 Total energy: -610.220818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524058 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.041 local terms energy: -161.217849 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -52.665 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -587.016602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304755 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.003 local terms energy: -154.752068 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -600.008623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167047 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.000 local terms energy: -154.596195 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -580.664265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.664265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198359 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -160.456 Base-Backbone interact. energy: 1.238 local terms energy: -152.640721 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -582.374027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837862 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.001 local terms energy: -151.496752 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -548.649637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688871 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.002 local terms energy: -131.377354 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 1.039 (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: 470 Temperature: 1.300000 Total energy: -509.808225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.808225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.659826 (E_RNA) where: Base-Base interactions energy: -386.945 where: short stacking energy: -133.960 Base-Backbone interact. energy: 0.298 local terms energy: -125.012651 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -558.323913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.323913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617474 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.010 local terms energy: -142.599891 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -620.776638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.776638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.803749 (E_RNA) where: Base-Base interactions energy: -450.540 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.000 local terms energy: -172.592923 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -611.821753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918113 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.043 local terms energy: -163.690077 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -598.229018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.454057 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.321 local terms energy: -159.766415 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -53.134 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -603.164510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461187 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.978820 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.700394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038686 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.018 local terms energy: -155.475419 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -581.314712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494259 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.007 local terms energy: -155.224327 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -575.125109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304533 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.000 local terms energy: -154.901517 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -49.562 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -576.075395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324911 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.041 local terms energy: -153.801724 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -527.532252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.532252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205643 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -147.683 Base-Backbone interact. energy: 0.469 local terms energy: -127.966397 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 3.673 (S_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: 471 Temperature: 1.350000 Total energy: -541.027477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.475247 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.575 local terms energy: -128.046468 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -621.401896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.401896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.674597 (E_RNA) where: Base-Base interactions energy: -457.420 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.000 local terms energy: -164.254129 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.244 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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -611.424784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.723040 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.001 local terms energy: -166.138582 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -603.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106611 (E_RNA) where: Base-Base interactions energy: -445.852 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.000 local terms energy: -158.466880 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -602.980528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066886 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.001 local terms energy: -156.063912 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.439 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.785512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007661 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.159 local terms energy: -138.640726 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -580.762637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191814 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.001 local terms energy: -159.754334 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -567.612843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797788 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.005 local terms energy: -140.442395 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -579.147334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290740 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.040 local terms energy: -146.283585 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -551.694438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301741 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.006 local terms energy: -141.799906 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -515.574471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966718 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -141.801 Base-Backbone interact. energy: 3.973 local terms energy: -128.552022 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -40.586 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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -627.899889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.899889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.078167 (E_RNA) where: Base-Base interactions energy: -455.564 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.240 local terms energy: -172.274082 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.746 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -608.347811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484356 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.000 local terms energy: -164.512687 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.451 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -604.340024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.340024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546916 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.003 local terms energy: -158.898045 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -590.686925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748248 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.003 local terms energy: -154.140927 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.609 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -593.713084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085324 (E_RNA) where: Base-Base interactions energy: -440.479 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.002 local terms energy: -153.885743 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -588.870129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022460 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.004 local terms energy: -155.165381 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.965 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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -579.226383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883921 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.002 local terms energy: -151.779216 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -51.337 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -557.588616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090908 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.499 local terms energy: -139.346358 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -46.716 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -575.197962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475635 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.002 local terms energy: -143.636436 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -510.918164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.918164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.757549 (E_RNA) where: Base-Base interactions energy: -385.383 where: short stacking energy: -145.543 Base-Backbone interact. energy: 1.438 local terms energy: -129.812518 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -613.064868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.263347 (E_RNA) where: Base-Base interactions energy: -451.395 where: short stacking energy: -178.309 Base-Backbone interact. energy: -0.001 local terms energy: -161.867849 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -611.141030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.141030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481466 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.002 local terms energy: -169.583226 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -606.177392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234645 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.001 local terms energy: -156.942679 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -594.664355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103475 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.002 local terms energy: -158.271844 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.276 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: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -597.629104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912217 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.992784 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -589.729462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980453 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.001 local terms energy: -153.475043 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -575.473413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709778 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.016 local terms energy: -145.252970 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -569.722606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.746272 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.243 local terms energy: -143.665582 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -568.057302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413262 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.005 local terms energy: -149.869422 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -519.240363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.240363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.087749 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -143.121 Base-Backbone interact. energy: 0.430 local terms energy: -132.359470 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.324 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -613.071812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.178438 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.001 local terms energy: -165.275710 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -608.174625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707459 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.000 local terms energy: -162.439334 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -607.060628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404546 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.012 local terms energy: -162.981484 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.668 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -603.259373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674413 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.280 local terms energy: -164.782639 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -51.981 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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -595.844255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196007 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.008 local terms energy: -151.671753 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.335 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -589.014544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161079 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.158 local terms energy: -151.470562 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -584.197853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.843089 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.398 local terms energy: -151.373289 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -570.024199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.746770 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.002 local terms energy: -140.731562 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -45.069 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -560.977432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479286 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.013 local terms energy: -135.822000 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -51.100 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -525.053745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.493543 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -145.779 Base-Backbone interact. energy: 3.617 local terms energy: -129.479662 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -611.358048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.358048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.640297 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.239 local terms energy: -165.552785 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -615.797148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.914567 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.000 local terms energy: -159.114021 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -604.047192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467056 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.451 local terms energy: -164.114554 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -595.871228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994503 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.006 local terms energy: -156.382899 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -584.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236235 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.002 local terms energy: -158.778908 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.669 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -590.067263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506192 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.122 local terms energy: -162.651229 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.541 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -577.382395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608463 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.217 local terms energy: -150.359479 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -560.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825057 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.004 local terms energy: -132.982102 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -48.320 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -563.948457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160576 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.001 local terms energy: -147.001400 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -509.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156144 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -137.796 Base-Backbone interact. energy: 0.581 local terms energy: -139.130927 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -619.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.668739 (E_RNA) where: Base-Base interactions energy: -457.091 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.001 local terms energy: -163.172515 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -606.075478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.214435 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.125 local terms energy: -162.056983 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -606.296677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.296677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461135 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.003 local terms energy: -162.273548 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -602.284480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644364 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.000 local terms energy: -167.697520 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -588.949792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.124450 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.000 local terms energy: -157.391813 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -594.932428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245289 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.001 local terms energy: -153.870321 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -580.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554052 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.587 local terms energy: -153.415691 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -557.296904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.296904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.758526 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -139.347967 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -558.191299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472465 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.042 local terms energy: -140.793180 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -47.390 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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -499.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742678 (E_RNA) where: Base-Base interactions energy: -389.060 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.483 local terms energy: -111.198998 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.022 (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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -611.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.950829 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.003 local terms energy: -161.175177 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -611.465622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.826226 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -169.934817 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -619.092337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.092337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191229 (E_RNA) where: Base-Base interactions energy: -455.868 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.021 local terms energy: -163.302439 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -51.673 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: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -595.752553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078551 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.001 local terms energy: -156.824530 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -591.901313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039098 (E_RNA) where: Base-Base interactions energy: -448.157 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.289 local terms energy: -143.593163 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -50.489 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -583.638086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758430 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.000 local terms energy: -149.752121 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -582.367432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372663 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.007 local terms energy: -155.454068 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -52.361 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -561.842891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045765 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.215 local terms energy: -146.701585 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -44.069 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -550.311277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810410 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.004 local terms energy: -132.860183 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -499.601630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.601630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535203 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -144.254 Base-Backbone interact. energy: 0.658 local terms energy: -112.637775 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.934 (S_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: 479 Temperature: 0.900000 Total energy: -616.311302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.311302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.377245 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.000 local terms energy: -167.941319 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -611.399090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.685870 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.041 local terms energy: -163.995485 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -596.549355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838836 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.006 local terms energy: -165.892635 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -603.107332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176844 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.007 local terms energy: -158.675239 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -590.610200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081420 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.002 local terms energy: -161.246153 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -584.883528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260755 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.388970 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.791 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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -576.734733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465979 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.288 local terms energy: -150.560336 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.038 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -552.777082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.121108 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.002 local terms energy: -138.995722 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -45.655 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -564.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800579 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.020 local terms energy: -143.575480 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -492.432696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.420931 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.418 local terms energy: -119.795224 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -612.213534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.213534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353372 (E_RNA) where: Base-Base interactions energy: -449.468 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.883613 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -609.312728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.312728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.781980 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.001 local terms energy: -161.931965 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.373 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -611.583644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875139 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.000 local terms energy: -167.054553 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.701 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -602.526865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699343 (E_RNA) where: Base-Base interactions energy: -450.924 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.001 local terms energy: -151.774134 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.021 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -595.358629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496299 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.019 local terms energy: -152.864719 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -52.405 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -586.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130218 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.003 local terms energy: -157.806483 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.641170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328618 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.239 local terms energy: -156.039832 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -568.204691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463744 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.522 local terms energy: -138.065157 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -494.330661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.330661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.364779 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -137.041 Base-Backbone interact. energy: 1.520 local terms energy: -126.685921 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 4.034 (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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -564.643947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695636 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -140.133418 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -615.302512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.302512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.684200 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.002 local terms energy: -167.061835 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -614.196678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.196678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306639 (E_RNA) where: Base-Base interactions energy: -453.765 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.000 local terms energy: -160.541408 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -606.087637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284658 (E_RNA) where: Base-Base interactions energy: -448.734 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.001 local terms energy: -157.555555 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -593.338962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461386 (E_RNA) where: Base-Base interactions energy: -449.452 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.001 local terms energy: -144.008440 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -587.591118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871020 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.001 local terms energy: -153.108429 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -579.090451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431286 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.251 local terms energy: -154.490438 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.777 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -583.011667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637209 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.003 local terms energy: -160.776162 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -588.737280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995494 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -147.429074 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.908 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -519.312756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074882 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -139.195 Base-Backbone interact. energy: 5.652 local terms energy: -138.293714 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.762 (S_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: 481 Temperature: 1.350000 Total energy: -540.490320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.490320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391022 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.003 local terms energy: -135.208573 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -618.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.087696 (E_RNA) where: Base-Base interactions energy: -452.112 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.247 local terms energy: -166.728559 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -52.540 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -615.612996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.612996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.760552 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.239 local terms energy: -168.266572 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -603.005623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258810 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.087 local terms energy: -162.917814 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -597.312640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755619 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.087291 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.272 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -595.981722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121617 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.216 local terms energy: -151.486938 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -582.321972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597278 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -166.794 Base-Backbone interact. energy: 2.129 local terms energy: -150.465932 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -583.558407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823468 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.006 local terms energy: -159.586443 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -576.798945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967236 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.003 local terms energy: -150.483870 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -49.791 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -557.100958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187737 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.042 local terms energy: -144.179550 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -45.070 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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -485.065436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.065436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974511 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -126.912 Base-Backbone interact. energy: -0.521 local terms energy: -133.944013 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.909 (S_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: 483 Temperature: 0.900000 Total energy: -618.935766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.935766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.072552 (E_RNA) where: Base-Base interactions energy: -460.166 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.001 local terms energy: -158.905170 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -610.639550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875372 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.003 local terms energy: -169.116262 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -608.007938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.007938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.160431 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.005 local terms energy: -165.154097 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.724 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -601.250364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422762 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.000 local terms energy: -165.165699 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.217 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -590.467192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104092 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.001 local terms energy: -156.318920 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -580.498932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090903 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.001 local terms energy: -152.660738 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -575.319071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923436 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.001 local terms energy: -158.393515 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -570.987120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.611492 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.001 local terms energy: -150.353481 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -566.205715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399744 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.002 local terms energy: -139.945307 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -486.581292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.333220 (E_RNA) where: Base-Base interactions energy: -371.526 where: short stacking energy: -135.802 Base-Backbone interact. energy: -1.129 local terms energy: -118.678065 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -618.659126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867605 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.002 local terms energy: -168.181108 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -605.917398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297664 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.217 local terms energy: -161.685348 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.442 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -617.093091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.602282 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.239 local terms energy: -165.767575 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.943610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.006382 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.000 local terms energy: -161.108521 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.691 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: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -584.797588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.196110 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.016 local terms energy: -157.695224 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -589.051142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231436 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.303 local terms energy: -155.255881 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -585.438472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643919 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.156 local terms energy: -153.874751 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -566.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305682 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.002 local terms energy: -140.849397 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.673 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -569.060751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.060751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.240671 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.001 local terms energy: -147.022700 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -47.821 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -504.124216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.124216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.298584 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -142.039 Base-Backbone interact. energy: 2.959 local terms energy: -133.612943 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 3.174 (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: 485 Temperature: 0.900000 Total energy: -618.927294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.927294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.192574 (E_RNA) where: Base-Base interactions energy: -453.587 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.041 local terms energy: -166.428015 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -615.194642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.194642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.455204 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.004 local terms energy: -171.553186 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -604.119860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578419 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.490 local terms energy: -166.878201 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.351 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -601.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059713 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.287 local terms energy: -158.282981 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -585.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775466 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.003 local terms energy: -149.924356 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -586.869996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219272 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -148.498348 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -580.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.811033 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.753570 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -591.843994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916465 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.041 local terms energy: -156.362098 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.056 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -569.122183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.307554 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.238 local terms energy: -142.556353 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -501.237551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275217 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.696 local terms energy: -126.251183 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -40.836 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -615.372093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.372093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424498 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.004 local terms energy: -170.077813 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -613.252144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.252144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.546008 (E_RNA) where: Base-Base interactions energy: -452.287 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.167 local terms energy: -161.226443 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -608.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627031 (E_RNA) where: Base-Base interactions energy: -446.493 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.241 local terms energy: -161.892759 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.983 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -599.965356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191494 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.162 local terms energy: -155.948277 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -590.226139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585172 (E_RNA) where: Base-Base interactions energy: -441.938 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.279 local terms energy: -148.367451 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -587.230883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598420 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.001 local terms energy: -153.489325 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -572.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927838 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.197 local terms energy: -144.421118 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -561.356321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829928 (E_RNA) where: Base-Base interactions energy: -415.845 where: short stacking energy: -160.350 Base-Backbone interact. energy: 0.987 local terms energy: -146.971689 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -522.311099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.311099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516997 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.825 local terms energy: -127.789550 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -554.342365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491345 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.292 local terms energy: -134.969965 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.721 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -618.343391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.343391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.538904 (E_RNA) where: Base-Base interactions energy: -451.788 where: short stacking energy: -177.446 Base-Backbone interact. energy: -0.001 local terms energy: -166.750613 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -595.446877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651872 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.416 local terms energy: -153.453182 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -612.060367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.204911 (E_RNA) where: Base-Base interactions energy: -449.825 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.042 local terms energy: -162.727228 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -594.454192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592072 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.004 local terms energy: -155.192605 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.839 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -602.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845120 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.000 local terms energy: -167.895510 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -585.787250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577144 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.009 local terms energy: -152.065150 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -598.855895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360926 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.003 local terms energy: -158.589571 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -570.737218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514588 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.003 local terms energy: -150.472341 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.777 (S_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: 487 Temperature: 1.300000 Total energy: -517.915503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.915503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.848104 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -145.253 Base-Backbone interact. energy: 1.883 local terms energy: -132.837231 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -560.954556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.954556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323154 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.041 local terms energy: -143.171671 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -622.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.952690 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.001 local terms energy: -174.873974 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.426 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: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -612.126482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.126482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301129 (E_RNA) where: Base-Base interactions energy: -451.545 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.000 local terms energy: -160.755501 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -600.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.353876 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.003 local terms energy: -157.351961 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -606.056693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459122 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.002 local terms energy: -168.291491 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -590.119631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367417 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.011 local terms energy: -159.890017 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -587.317906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716852 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.001 local terms energy: -149.309970 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.188 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -573.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327774 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.379568 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -562.647063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885583 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.012 local terms energy: -144.792568 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.833 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -567.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550514 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.607 local terms energy: -149.221142 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -516.785619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.785619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.827188 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -142.486 Base-Backbone interact. energy: 1.430 local terms energy: -133.308607 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -612.537140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.537140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.688168 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.053 local terms energy: -168.367247 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.542 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -604.417845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.708008 (E_RNA) where: Base-Base interactions energy: -444.517 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.190474 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -608.166600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345381 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.005 local terms energy: -162.771062 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -598.453062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594092 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.023 local terms energy: -163.546282 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.083 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: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.933181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049675 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.015 local terms energy: -158.673781 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -587.202406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218765 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.001 local terms energy: -156.174446 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 1.016 (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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -581.000279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190174 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.002 local terms energy: -144.110935 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -49.131 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: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -568.648442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.349489 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.061 local terms energy: -142.381349 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -550.399825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.399825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944885 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -133.538291 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -509.653202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.107068 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.553 local terms energy: -135.273276 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -621.540952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.540952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.636021 (E_RNA) where: Base-Base interactions energy: -455.961 where: short stacking energy: -176.752 Base-Backbone interact. energy: -0.042 local terms energy: -165.632909 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.850 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -601.050191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630758 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -175.368 Base-Backbone interact. energy: -0.042 local terms energy: -158.251964 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -605.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567064 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.000 local terms energy: -158.883016 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -598.594624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757351 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -176.239 Base-Backbone interact. energy: -0.003 local terms energy: -152.342613 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -598.412795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752258 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.025 local terms energy: -160.205233 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.656 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: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -585.479038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573923 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.001 local terms energy: -146.545061 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.081 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -581.596221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.596221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862030 (E_RNA) where: Base-Base interactions energy: -432.931 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.045 local terms energy: -148.886473 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.029 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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -556.464520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749212 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -159.747 Base-Backbone interact. energy: 0.495 local terms energy: -135.294248 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -562.497023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934425 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.004 local terms energy: -142.695696 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -500.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692791 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -140.666 Base-Backbone interact. energy: -1.050 local terms energy: -117.647754 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -613.003751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.240752 (E_RNA) where: Base-Base interactions energy: -446.315 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.003 local terms energy: -166.922658 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.513 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -608.259054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.259054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541219 (E_RNA) where: Base-Base interactions energy: -450.901 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.001 local terms energy: -158.151609 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -608.028066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088799 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.001 local terms energy: -166.831259 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -50.180 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -595.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030847 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.002 local terms energy: -159.571876 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -590.753397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.048531 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.002 local terms energy: -148.487559 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -586.262358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506113 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.124 local terms energy: -155.779550 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.431 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -572.982844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242908 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.936836 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -575.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247164 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.003 local terms energy: -148.325870 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -573.409217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.657186 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.000 local terms energy: -148.272130 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -519.522898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.522898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628879 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -146.168 Base-Backbone interact. energy: 0.628 local terms energy: -134.150937 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -614.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.762204 (E_RNA) where: Base-Base interactions energy: -454.822 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.001 local terms energy: -160.269458 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -607.118038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347429 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.414 local terms energy: -164.753592 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -599.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028537 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.000 local terms energy: -162.619829 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.934 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -601.248184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928889 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.006 local terms energy: -162.438825 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.533 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: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -592.495308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718737 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.003 local terms energy: -155.178540 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -580.070702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328858 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.004 local terms energy: -152.920547 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -583.170803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656739 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.253 local terms energy: -153.509982 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -570.620460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793765 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.003 local terms energy: -145.520856 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -562.928983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762881 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.291 local terms energy: -143.107978 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.834 (S_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: 492 Temperature: 1.350000 Total energy: -505.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401070 (E_RNA) where: Base-Base interactions energy: -369.278 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.698 local terms energy: -138.425131 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -612.477288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.592822 (E_RNA) where: Base-Base interactions energy: -448.888 where: short stacking energy: -175.000 Base-Backbone interact. energy: -0.002 local terms energy: -164.126028 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -616.206404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.249080 (E_RNA) where: Base-Base interactions energy: -458.223 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.000 local terms energy: -158.025642 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -595.426945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.426945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655541 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.002 local terms energy: -153.439887 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -598.051742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507639 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.122 local terms energy: -160.854052 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.622725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.622725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849612 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.518 local terms energy: -148.032364 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.247 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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -585.697217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220268 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.002 local terms energy: -158.366251 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -568.689026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653344 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.015 local terms energy: -148.892159 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -561.358459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676863 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.009 local terms energy: -135.037190 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -47.476 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -562.802798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101855 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.001 local terms energy: -153.065655 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -507.816911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612046 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -149.495 Base-Backbone interact. energy: 0.457 local terms energy: -114.846296 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -8.416 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -615.423012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.423012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.452264 (E_RNA) where: Base-Base interactions energy: -452.152 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.001 local terms energy: -163.380101 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -607.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934642 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.006 local terms energy: -160.468039 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -604.157542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495065 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.122 local terms energy: -154.363293 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -47.750 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -597.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271724 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -159.757725 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -591.128213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295250 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.313372 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -585.225448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402694 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.002 local terms energy: -156.360373 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.253 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -575.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480883 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.001 local terms energy: -150.395621 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -560.501910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068830 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.001 local terms energy: -143.851254 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.605 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: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -554.278187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772989 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.001 local terms energy: -134.329101 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -510.235552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.235552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.919477 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.136 local terms energy: -136.621206 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -623.576444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.130276 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.001 local terms energy: -172.169889 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -616.071089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.071089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285001 (E_RNA) where: Base-Base interactions energy: -451.341 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.001 local terms energy: -164.942584 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.562 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: 495 Temperature: 1.000000 Total energy: -603.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.035898 (E_RNA) where: Base-Base interactions energy: -448.792 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.123 local terms energy: -155.121156 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -49.812 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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -604.941558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.941558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527850 (E_RNA) where: Base-Base interactions energy: -449.094 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.290 local terms energy: -156.144009 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.231037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392869 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -149.423881 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -587.346904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654664 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.001 local terms energy: -154.312332 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -578.936841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028459 (E_RNA) where: Base-Base interactions energy: -433.159 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -146.869014 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 1.092 (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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -570.608584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.608584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159530 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.001 local terms energy: -151.117554 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -555.661934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361038 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -144.290049 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -507.476467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874215 (E_RNA) where: Base-Base interactions energy: -379.371 where: short stacking energy: -141.550 Base-Backbone interact. energy: 0.258 local terms energy: -128.761336 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -40.760 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -621.285749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.285749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.870549 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.003 local terms energy: -173.720962 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.582 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: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -609.001258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.001258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303713 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.294 local terms energy: -161.028167 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.194 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: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -598.790248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045910 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.000 local terms energy: -153.815518 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -593.008357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.008357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107662 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.004 local terms energy: -152.174295 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -579.377098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794678 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.048 local terms energy: -155.728861 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -590.643891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.643891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.169695 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.000 local terms energy: -157.015678 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.215 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -578.389061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568620 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -167.846 Base-Backbone interact. energy: 0.692 local terms energy: -144.571124 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -575.467296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790685 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.000 local terms energy: -160.227710 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -47.631 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: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -565.146767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.719065 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.002 local terms energy: -144.884031 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -517.201971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.201971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772334 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -145.049 Base-Backbone interact. energy: 3.204 local terms energy: -125.955795 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -619.790603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.790603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.014698 (E_RNA) where: Base-Base interactions energy: -449.257 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.002 local terms energy: -170.756191 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.566 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -616.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.849860 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.001 local terms energy: -169.815753 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.255 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -606.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920097 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.001 local terms energy: -160.928501 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -52.481 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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -583.650340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972729 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.157 local terms energy: -156.134159 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -583.454586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678551 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -146.213975 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -596.963837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192315 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.175 local terms energy: -171.758081 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -583.565242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944314 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.004 local terms energy: -149.143575 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -560.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.549212 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.169 local terms energy: -131.098155 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -47.638 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: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -572.110244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.274332 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -161.834 Base-Backbone interact. energy: 0.594 local terms energy: -147.515793 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.225 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -498.525075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906098 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.553 local terms energy: -128.827513 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -621.254828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.254828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.522850 (E_RNA) where: Base-Base interactions energy: -456.678 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.003 local terms energy: -164.842152 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.756 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -617.189714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.189714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.345528 (E_RNA) where: Base-Base interactions energy: -454.143 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.201123 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -597.492198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.492198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789632 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.043 local terms energy: -166.443912 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -593.659644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183809 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.157 local terms energy: -152.814935 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -597.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456835 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.002 local terms energy: -156.718523 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.815 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: 498 Temperature: 1.150000 Total energy: -566.543104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.543104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941469 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.043 local terms energy: -139.628146 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -573.829876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.919643 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.047 local terms energy: -146.329276 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.147 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -573.467183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.467183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.657355 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.042 local terms energy: -146.053192 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -47.661 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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -503.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931765 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -135.682 Base-Backbone interact. energy: 1.546 local terms energy: -134.377432 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -560.194996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621043 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.262 local terms energy: -143.440171 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -621.168588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.168588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.410326 (E_RNA) where: Base-Base interactions energy: -461.247 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.161969 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -610.876375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270244 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.001 local terms energy: -172.265948 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.987 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: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -608.836887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045847 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.001 local terms energy: -163.714562 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -595.612888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832968 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.241 local terms energy: -154.214773 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -584.275038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475280 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.026 local terms energy: -153.386078 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -581.980542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398116 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.021 local terms energy: -142.554485 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -578.464187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130593 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.217 local terms energy: -148.696960 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -515.347172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.347172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.489655 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.124 local terms energy: -119.113548 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.142 (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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -565.114602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303594 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.003 local terms energy: -155.335844 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -561.879778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.600997 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.005 local terms energy: -143.974590 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -614.800639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.800639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.277590 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.001 local terms energy: -169.902872 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -52.037 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: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -619.574194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.574194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.844508 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.413 local terms energy: -172.250273 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.557 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -601.134490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322995 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.002 local terms energy: -155.649241 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -597.575119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.575119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711254 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.001 local terms energy: -145.505218 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -590.890345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268213 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.240 local terms energy: -152.266486 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.327 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: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -578.637021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252832 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.003 local terms energy: -157.579552 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -50.518 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: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -532.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002555 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -146.230 Base-Backbone interact. energy: 2.390 local terms energy: -131.217505 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -39.531 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: 500 Temperature: 1.250000 Total energy: -567.880298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246048 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.001 local terms energy: -148.369160 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.185 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: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -567.085358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518218 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.002 local terms energy: -139.001013 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -566.806144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190332 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.002 local terms energy: -138.318670 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -617.794182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.794182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.166718 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.007 local terms energy: -169.024652 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -609.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064487 (E_RNA) where: Base-Base interactions energy: -449.368 where: short stacking energy: -173.784 Base-Backbone interact. energy: 0.092 local terms energy: -159.789348 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.679 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -609.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562694 (E_RNA) where: Base-Base interactions energy: -455.012 where: short stacking energy: -177.750 Base-Backbone interact. energy: -0.003 local terms energy: -154.548326 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -51.981 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -596.229011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612642 (E_RNA) where: Base-Base interactions energy: -447.430 where: short stacking energy: -177.706 Base-Backbone interact. energy: -0.003 local terms energy: -149.179537 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.767 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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -590.946371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467406 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.156 local terms energy: -156.407465 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.990 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: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -584.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294379 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.163 local terms energy: -147.673257 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -517.798803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.185270 (E_RNA) where: Base-Base interactions energy: -385.875 where: short stacking energy: -143.568 Base-Backbone interact. energy: 1.061 local terms energy: -134.371052 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -572.245869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880169 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -142.036425 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.570 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -548.119846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.119846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360391 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.003 local terms energy: -130.257200 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.330 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: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -558.469503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194713 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.001 local terms energy: -150.082032 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13675040 moves confirmed later: 13869447 all moves confirmed: 27544487 percent of confirmed moves: 3.443061 current total energy: -585.178471 recalc. total energy: -585.178471 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13867798 moves confirmed later: 14060823 all moves confirmed: 27928621 percent of confirmed moves: 3.491078 current total energy: -565.006614 recalc. total energy: -565.006614 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13994573 moves confirmed later: 14188354 all moves confirmed: 28182927 percent of confirmed moves: 3.522866 current total energy: -581.776104 recalc. total energy: -581.776104 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13676581 moves confirmed later: 13865394 all moves confirmed: 27541975 percent of confirmed moves: 3.442747 current total energy: -552.051134 recalc. total energy: -552.051134 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14152951 moves confirmed later: 14359760 all moves confirmed: 28512711 percent of confirmed moves: 3.564089 current total energy: -544.693546 recalc. total energy: -544.693546 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13721536 moves confirmed later: 13919714 all moves confirmed: 27641250 percent of confirmed moves: 3.455156 current total energy: -517.667255 recalc. total energy: -517.667255 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13788205 moves confirmed later: 13981000 all moves confirmed: 27769205 percent of confirmed moves: 3.471151 current total energy: -542.933441 recalc. total energy: -542.933441 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16156696 moves confirmed later: 16405080 all moves confirmed: 32561776 percent of confirmed moves: 4.070222 current total energy: -482.626821 recalc. total energy: -482.626821 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13791927 moves confirmed later: 13984597 all moves confirmed: 27776524 percent of confirmed moves: 3.472065 current total energy: -499.905998 recalc. total energy: -499.905998 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13620729 moves confirmed later: 13817545 all moves confirmed: 27438274 percent of confirmed moves: 3.429784 current total energy: -509.368411 recalc. total energy: -509.368411 out arg RESULTS//1/ID_160-02d5335f_01 Time of doing 8000000 iterations: 6280.386 seconds